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/H19-5aad9954/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H19-5aad9954/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/H19-5aad9954/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H19-5aad9954/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/H19-5aad9954/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H19-5aad9954/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/H19-5aad9954/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H19-5aad9954/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/H19-5aad9954/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H19-5aad9954/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/H19-5aad9954/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H19-5aad9954/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/H19-5aad9954/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H19-5aad9954/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/H19-5aad9954/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H19-5aad9954/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/H19-5aad9954/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H19-5aad9954/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/H19-5aad9954/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H19-5aad9954/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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -406.588076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.588076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.109575 (E_RNA) where: Base-Base interactions energy: -289.751 where: short stacking energy: -95.921 Base-Backbone interact. energy: -1.601 local terms energy: -121.757181 where: bonds (distance) C4'-P energy: -32.331 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 6.521 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -403.136039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.136039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.126159 (E_RNA) where: Base-Base interactions energy: -301.382 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.534 local terms energy: -110.210286 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -446.568358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.568358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.189337 (E_RNA) where: Base-Base interactions energy: -332.201 where: short stacking energy: -103.772 Base-Backbone interact. energy: -0.785 local terms energy: -119.203801 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -424.332125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.332125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.482942 (E_RNA) where: Base-Base interactions energy: -318.262 where: short stacking energy: -120.295 Base-Backbone interact. energy: -0.728 local terms energy: -112.772935 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -460.651916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.651916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.831347 (E_RNA) where: Base-Base interactions energy: -368.875 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.717 local terms energy: -94.667671 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (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: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -468.272949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.272949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.529759 (E_RNA) where: Base-Base interactions energy: -350.627 where: short stacking energy: -120.156 Base-Backbone interact. energy: -0.464 local terms energy: -125.438752 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -34.444 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: 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: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -480.949273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.949273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.826727 (E_RNA) where: Base-Base interactions energy: -373.290 where: short stacking energy: -120.399 Base-Backbone interact. energy: -1.484 local terms energy: -107.052183 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -25.685 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: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -505.613352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.613352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.518127 (E_RNA) where: Base-Base interactions energy: -372.968 where: short stacking energy: -127.800 Base-Backbone interact. energy: -0.713 local terms energy: -137.837272 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 5.905 (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: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -396.411358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.411358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.008144 (E_RNA) where: Base-Base interactions energy: -264.877 where: short stacking energy: -97.064 Base-Backbone interact. energy: -0.375 local terms energy: -139.638605 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (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: -510.145133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.145133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.070792 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -131.363 Base-Backbone interact. energy: 1.693 local terms energy: -150.355022 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 10.926 (S_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: 7 Temperature: 1.000000 Total energy: -487.775717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.775717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.641824 (E_RNA) where: Base-Base interactions energy: -375.188 where: short stacking energy: -119.926 Base-Backbone interact. energy: -1.423 local terms energy: -112.030313 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -7.421 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -29.057 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: 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -390.871035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.871035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.948267 (E_RNA) where: Base-Base interactions energy: -275.951 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.394 local terms energy: -120.603532 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -28.592 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: 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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -513.964484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.964484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.253972 (E_RNA) where: Base-Base interactions energy: -372.988 where: short stacking energy: -136.152 Base-Backbone interact. energy: -0.806 local terms energy: -146.460746 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 6.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -522.349301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.349301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.012852 (E_RNA) where: Base-Base interactions energy: -385.791 where: short stacking energy: -137.440 Base-Backbone interact. energy: -0.013 local terms energy: -137.208947 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -34.312 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: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -483.556524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.556524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.190897 (E_RNA) where: Base-Base interactions energy: -358.038 where: short stacking energy: -121.661 Base-Backbone interact. energy: -1.272 local terms energy: -126.881479 where: bonds (distance) C4'-P energy: -32.238 bonds (distance) P-C4' energy: -34.194 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 2.634 (S_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: 8 Temperature: 1.050000 Total energy: -485.598338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.598338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.124310 (E_RNA) where: Base-Base interactions energy: -353.471 where: short stacking energy: -119.210 Base-Backbone interact. energy: 0.505 local terms energy: -135.159004 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -389.429833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.429833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.153356 (E_RNA) where: Base-Base interactions energy: -290.737 where: short stacking energy: -111.392 Base-Backbone interact. energy: 4.015 local terms energy: -113.706759 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 10.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -527.735320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.735320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.393887 (E_RNA) where: Base-Base interactions energy: -391.286 where: short stacking energy: -134.392 Base-Backbone interact. energy: -0.146 local terms energy: -136.962210 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -38.834 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: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -495.158806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.158806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.673845 (E_RNA) where: Base-Base interactions energy: -365.536 where: short stacking energy: -129.041 Base-Backbone interact. energy: -1.716 local terms energy: -130.422179 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -28.656 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: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -522.719889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.719889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.318866 (E_RNA) where: Base-Base interactions energy: -385.905 where: short stacking energy: -136.876 Base-Backbone interact. energy: 0.524 local terms energy: -137.937982 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -37.705 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: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -485.995949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.995949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.610087 (E_RNA) where: Base-Base interactions energy: -367.643 where: short stacking energy: -129.635 Base-Backbone interact. energy: 0.536 local terms energy: -121.503164 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -3.215 tors. eta vs tors. theta energy: -28.750 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -476.281469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.281469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.169330 (E_RNA) where: Base-Base interactions energy: -352.095 where: short stacking energy: -133.886 Base-Backbone interact. energy: 0.203 local terms energy: -133.277221 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -413.805006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.805006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.862226 (E_RNA) where: Base-Base interactions energy: -313.608 where: short stacking energy: -119.614 Base-Backbone interact. energy: 3.222 local terms energy: -115.703154 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -29.801 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -533.883114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.883114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.011247 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.505 local terms energy: -134.979199 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -36.089 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: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -492.382574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.382574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.942108 (E_RNA) where: Base-Base interactions energy: -362.030 where: short stacking energy: -131.781 Base-Backbone interact. energy: -1.258 local terms energy: -132.654008 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -27.215 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: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -503.011375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.011375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.640262 (E_RNA) where: Base-Base interactions energy: -370.071 where: short stacking energy: -133.535 Base-Backbone interact. energy: 0.937 local terms energy: -136.505936 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -29.562 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -516.777772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.400070 (E_RNA) where: Base-Base interactions energy: -391.918 where: short stacking energy: -129.336 Base-Backbone interact. energy: 0.078 local terms energy: -127.560083 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -549.562845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.562845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.144581 (E_RNA) where: Base-Base interactions energy: -416.418 where: short stacking energy: -153.247 Base-Backbone interact. energy: -0.017 local terms energy: -133.709275 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -45.615 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: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -449.688590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.688590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.749460 (E_RNA) where: Base-Base interactions energy: -333.597 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.882 local terms energy: -120.271070 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 5.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -402.836735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.836735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.904033 (E_RNA) where: Base-Base interactions energy: -290.831 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.454 local terms energy: -123.686127 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -442.286777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.286777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.371746 (E_RNA) where: Base-Base interactions energy: -342.205 where: short stacking energy: -112.769 Base-Backbone interact. energy: -0.136 local terms energy: -102.031124 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -30.253 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: 10 Temperature: 1.350000 Total energy: -438.153311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.153311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.992681 (E_RNA) where: Base-Base interactions energy: -329.357 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.466 local terms energy: -113.169194 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -536.966968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.966968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.069137 (E_RNA) where: Base-Base interactions energy: -404.862 where: short stacking energy: -145.619 Base-Backbone interact. energy: -0.423 local terms energy: -133.783516 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -503.399470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.399470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.125289 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -132.519 Base-Backbone interact. energy: 0.827 local terms energy: -123.195995 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -28.840 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: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -485.898742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.898742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.665117 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -127.201 Base-Backbone interact. energy: -0.897 local terms energy: -123.889058 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -511.685829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.685829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.124980 (E_RNA) where: Base-Base interactions energy: -387.421 where: short stacking energy: -134.818 Base-Backbone interact. energy: -0.010 local terms energy: -125.693926 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -36.716 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: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -568.661256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.661256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.263419 (E_RNA) where: Base-Base interactions energy: -420.519 where: short stacking energy: -165.535 Base-Backbone interact. energy: -0.013 local terms energy: -148.731567 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -49.472 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: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -471.544419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.544419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.741133 (E_RNA) where: Base-Base interactions energy: -353.121 where: short stacking energy: -135.161 Base-Backbone interact. energy: 2.456 local terms energy: -125.075757 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -462.269611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.269611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.868350 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -119.262 Base-Backbone interact. energy: -1.163 local terms energy: -128.675698 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -401.723717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.723717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.346431 (E_RNA) where: Base-Base interactions energy: -299.392 where: short stacking energy: -107.257 Base-Backbone interact. energy: -0.504 local terms energy: -108.450907 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -446.489537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.489537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.383875 (E_RNA) where: Base-Base interactions energy: -340.636 where: short stacking energy: -131.365 Base-Backbone interact. energy: 0.767 local terms energy: -116.515129 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 9.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -557.509203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.509203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.054701 (E_RNA) where: Base-Base interactions energy: -413.304 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.185 local terms energy: -145.565365 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -502.568320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.568320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.945119 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -133.868 Base-Backbone interact. energy: -0.021 local terms energy: -121.926685 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -483.064157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.064157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.540705 (E_RNA) where: Base-Base interactions energy: -370.767 where: short stacking energy: -132.013 Base-Backbone interact. energy: -0.967 local terms energy: -113.806213 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -574.338622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.338622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.750166 (E_RNA) where: Base-Base interactions energy: -427.953 where: short stacking energy: -159.278 Base-Backbone interact. energy: -0.009 local terms energy: -146.788529 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -47.929 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: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -486.675479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.675479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.820089 (E_RNA) where: Base-Base interactions energy: -359.085 where: short stacking energy: -131.536 Base-Backbone interact. energy: -0.061 local terms energy: -133.674836 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 6.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -450.906895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.906895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.110609 (E_RNA) where: Base-Base interactions energy: -340.076 where: short stacking energy: -134.478 Base-Backbone interact. energy: -0.292 local terms energy: -117.742646 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 7.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -469.362111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.362111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.934916 (E_RNA) where: Base-Base interactions energy: -352.867 where: short stacking energy: -127.015 Base-Backbone interact. energy: -0.610 local terms energy: -121.458004 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 5.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -469.031148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.031148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.275241 (E_RNA) where: Base-Base interactions energy: -352.074 where: short stacking energy: -123.841 Base-Backbone interact. energy: 3.263 local terms energy: -124.464256 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -31.720 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: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -385.780434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.780434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.575912 (E_RNA) where: Base-Base interactions energy: -291.033 where: short stacking energy: -102.383 Base-Backbone interact. energy: -0.601 local terms energy: -100.942536 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -27.918 Dist. restrs. and SS energy: 6.795 (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: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -542.191768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.191768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.315110 (E_RNA) where: Base-Base interactions energy: -403.734 where: short stacking energy: -145.733 Base-Backbone interact. energy: -0.133 local terms energy: -139.447787 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 8 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -499.644420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.644420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.295904 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -131.722 Base-Backbone interact. energy: -0.042 local terms energy: -119.140706 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -587.209321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629920 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -158.008 Base-Backbone interact. energy: -0.000 local terms energy: -167.792242 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -489.213484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.213484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.461369 (E_RNA) where: Base-Base interactions energy: -354.714 where: short stacking energy: -123.373 Base-Backbone interact. energy: -0.696 local terms energy: -136.051206 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -501.427876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.427876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.237563 (E_RNA) where: Base-Base interactions energy: -375.140 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.627 local terms energy: -132.470036 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 6.810 (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: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -443.994105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.994105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.434192 (E_RNA) where: Base-Base interactions energy: -330.535 where: short stacking energy: -127.459 Base-Backbone interact. energy: -0.088 local terms energy: -117.811510 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -33.513 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: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -465.678526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.678526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.294554 (E_RNA) where: Base-Base interactions energy: -350.822 where: short stacking energy: -124.486 Base-Backbone interact. energy: 0.493 local terms energy: -119.966177 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -434.029660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.029660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.090571 (E_RNA) where: Base-Base interactions energy: -326.733 where: short stacking energy: -114.511 Base-Backbone interact. energy: -0.256 local terms energy: -111.101497 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -35.617 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: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -385.120464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.120464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.150240 (E_RNA) where: Base-Base interactions energy: -297.758 where: short stacking energy: -97.640 Base-Backbone interact. energy: -1.238 local terms energy: -95.154434 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 9.030 (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: 3 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -543.557684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.557684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.342276 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -142.365 Base-Backbone interact. energy: -0.108 local terms energy: -135.854674 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -34.985 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: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -536.565287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.565287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.923104 (E_RNA) where: Base-Base interactions energy: -395.969 where: short stacking energy: -147.712 Base-Backbone interact. energy: -1.131 local terms energy: -146.822214 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -37.525 Dist. restrs. and SS energy: 7.358 (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: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -594.209779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.209779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.389189 (E_RNA) where: Base-Base interactions energy: -444.095 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.015 local terms energy: -150.279572 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.329 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: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -489.481423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.481423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.891991 (E_RNA) where: Base-Base interactions energy: -368.134 where: short stacking energy: -126.804 Base-Backbone interact. energy: -0.061 local terms energy: -122.696990 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -493.048720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.508734 (E_RNA) where: Base-Base interactions energy: -353.099 where: short stacking energy: -133.600 Base-Backbone interact. energy: -0.533 local terms energy: -146.877176 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -42.705 Dist. restrs. and SS energy: 7.460 (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: 14 Temperature: 1.150000 Total energy: -472.575515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.575515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.894476 (E_RNA) where: Base-Base interactions energy: -354.923 where: short stacking energy: -123.135 Base-Backbone interact. energy: 1.124 local terms energy: -123.095287 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -35.163 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -480.361608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.361608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.666196 (E_RNA) where: Base-Base interactions energy: -351.246 where: short stacking energy: -130.445 Base-Backbone interact. energy: -1.110 local terms energy: -131.310118 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -31.841 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: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -451.494505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.494505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.718869 (E_RNA) where: Base-Base interactions energy: -344.093 where: short stacking energy: -131.841 Base-Backbone interact. energy: -0.356 local terms energy: -119.270408 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 12.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -385.429961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.429961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.575228 (E_RNA) where: Base-Base interactions energy: -284.456 where: short stacking energy: -110.333 Base-Backbone interact. energy: -1.052 local terms energy: -109.067130 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 9.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -429.686520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.686520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.144976 (E_RNA) where: Base-Base interactions energy: -325.774 where: short stacking energy: -122.197 Base-Backbone interact. energy: 0.521 local terms energy: -116.891757 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 12.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -539.913718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.913718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.676505 (E_RNA) where: Base-Base interactions energy: -402.460 where: short stacking energy: -147.130 Base-Backbone interact. energy: -0.311 local terms energy: -138.904908 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -35.818 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: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -599.433996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.433996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.626650 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -168.612 Base-Backbone interact. energy: -0.002 local terms energy: -160.663695 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -531.820747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.820747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.858074 (E_RNA) where: Base-Base interactions energy: -397.988 where: short stacking energy: -150.809 Base-Backbone interact. energy: -1.011 local terms energy: -138.858686 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 6.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -493.327919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.327919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.497142 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -131.010 Base-Backbone interact. energy: -0.283 local terms energy: -126.292470 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -509.847515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.847515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.857005 (E_RNA) where: Base-Base interactions energy: -377.300 where: short stacking energy: -139.792 Base-Backbone interact. energy: -0.740 local terms energy: -133.817108 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -39.608 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: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -512.959396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.959396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.726126 (E_RNA) where: Base-Base interactions energy: -381.389 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.121 local terms energy: -135.216318 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -464.654357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.654357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.260352 (E_RNA) where: Base-Base interactions energy: -340.185 where: short stacking energy: -121.766 Base-Backbone interact. energy: -0.856 local terms energy: -128.219047 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 4.606 (S_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: -454.378272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.378272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.423409 (E_RNA) where: Base-Base interactions energy: -345.043 where: short stacking energy: -127.303 Base-Backbone interact. energy: 0.533 local terms energy: -121.913456 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 12.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -398.502662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.502662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.100925 (E_RNA) where: Base-Base interactions energy: -300.472 where: short stacking energy: -103.426 Base-Backbone interact. energy: -0.645 local terms energy: -106.983601 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 9.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -425.262913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.262913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.194710 (E_RNA) where: Base-Base interactions energy: -317.173 where: short stacking energy: -119.962 Base-Backbone interact. energy: -0.103 local terms energy: -123.919186 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 15.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -613.010421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.010421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.260892 (E_RNA) where: Base-Base interactions energy: -444.113 where: short stacking energy: -169.031 Base-Backbone interact. energy: -0.576 local terms energy: -168.571768 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -536.931757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.931757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.116116 (E_RNA) where: Base-Base interactions energy: -397.774 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.232 local terms energy: -140.110040 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -35.941 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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -539.826057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.257730 (E_RNA) where: Base-Base interactions energy: -406.721 where: short stacking energy: -146.305 Base-Backbone interact. energy: -0.319 local terms energy: -137.218388 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -40.895 Dist. restrs. and SS energy: 4.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -501.254262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.254262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.311272 (E_RNA) where: Base-Base interactions energy: -368.007 where: short stacking energy: -128.281 Base-Backbone interact. energy: 2.629 local terms energy: -136.932816 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -30.101 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: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -498.309370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.309370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.619999 (E_RNA) where: Base-Base interactions energy: -379.572 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.160 local terms energy: -124.887187 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 6.311 (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: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -493.707552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.707552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.467749 (E_RNA) where: Base-Base interactions energy: -364.416 where: short stacking energy: -131.546 Base-Backbone interact. energy: -0.292 local terms energy: -131.760086 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -464.160578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.160578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.782027 (E_RNA) where: Base-Base interactions energy: -351.586 where: short stacking energy: -131.310 Base-Backbone interact. energy: -0.456 local terms energy: -120.739281 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 8.621 (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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -458.040976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.040976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.078983 (E_RNA) where: Base-Base interactions energy: -344.607 where: short stacking energy: -124.961 Base-Backbone interact. energy: -1.471 local terms energy: -119.000791 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 7.038 (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: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -427.858826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.858826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.719382 (E_RNA) where: Base-Base interactions energy: -316.890 where: short stacking energy: -126.224 Base-Backbone interact. energy: -0.603 local terms energy: -120.372816 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 9.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -391.632878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.632878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.785475 (E_RNA) where: Base-Base interactions energy: -289.240 where: short stacking energy: -109.602 Base-Backbone interact. energy: 0.393 local terms energy: -113.938377 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 11.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -611.920259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.920259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.129642 (E_RNA) where: Base-Base interactions energy: -443.879 where: short stacking energy: -173.166 Base-Backbone interact. energy: -0.003 local terms energy: -168.248420 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -536.399152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.399152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.614771 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -142.822 Base-Backbone interact. energy: -0.035 local terms energy: -139.081725 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -34.946 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: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -533.019816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.019816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528868 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -153.685 Base-Backbone interact. energy: -0.436 local terms energy: -146.019631 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.244 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 12.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -501.443360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.443360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.669926 (E_RNA) where: Base-Base interactions energy: -367.793 where: short stacking energy: -134.719 Base-Backbone interact. energy: 0.263 local terms energy: -137.140433 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -466.644967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.644967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.984133 (E_RNA) where: Base-Base interactions energy: -346.344 where: short stacking energy: -126.411 Base-Backbone interact. energy: -0.112 local terms energy: -123.528641 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -512.121882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.121882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.179032 (E_RNA) where: Base-Base interactions energy: -387.499 where: short stacking energy: -140.045 Base-Backbone interact. energy: 0.845 local terms energy: -128.524265 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -475.513517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.513517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.432503 (E_RNA) where: Base-Base interactions energy: -353.664 where: short stacking energy: -138.855 Base-Backbone interact. energy: -0.422 local terms energy: -127.346417 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -466.559591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.559591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.351382 (E_RNA) where: Base-Base interactions energy: -345.245 where: short stacking energy: -124.653 Base-Backbone interact. energy: -2.411 local terms energy: -126.695972 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -32.458 Dist. restrs. and SS energy: 7.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -431.742610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.742610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.332669 (E_RNA) where: Base-Base interactions energy: -330.320 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.021 local terms energy: -112.991655 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -31.363 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -377.526691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.526691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.203038 (E_RNA) where: Base-Base interactions energy: -284.012 where: short stacking energy: -99.867 Base-Backbone interact. energy: -0.311 local terms energy: -102.880159 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -28.178 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -601.653039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.653039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.803120 (E_RNA) where: Base-Base interactions energy: -449.251 where: short stacking energy: -168.660 Base-Backbone interact. energy: -0.044 local terms energy: -152.507905 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -26.423 tors. eta vs tors. theta energy: -49.644 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -515.485568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.434546 (E_RNA) where: Base-Base interactions energy: -383.359 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.121 local terms energy: -133.954908 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -36.325 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: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -526.246385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.246385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.012152 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -140.412 Base-Backbone interact. energy: -1.042 local terms energy: -148.492163 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -503.046530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.046530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.243193 (E_RNA) where: Base-Base interactions energy: -370.405 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.335 local terms energy: -138.502621 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 6.197 (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: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -530.066491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.066491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.160753 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.198 local terms energy: -145.597108 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -37.817 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: 6, replica: 8 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.380176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.380176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.432029 (E_RNA) where: Base-Base interactions energy: -346.011 where: short stacking energy: -123.445 Base-Backbone interact. energy: -0.113 local terms energy: -118.307858 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -29.412 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: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -473.633724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.633724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.031094 (E_RNA) where: Base-Base interactions energy: -358.549 where: short stacking energy: -125.838 Base-Backbone interact. energy: -0.705 local terms energy: -116.776809 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 2.397 (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: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -473.008803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.008803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.423077 (E_RNA) where: Base-Base interactions energy: -352.391 where: short stacking energy: -127.886 Base-Backbone interact. energy: -0.796 local terms energy: -125.235517 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -424.040843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.040843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.821537 (E_RNA) where: Base-Base interactions energy: -302.872 where: short stacking energy: -116.590 Base-Backbone interact. energy: -1.315 local terms energy: -132.634714 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -427.657453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.657453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.313216 (E_RNA) where: Base-Base interactions energy: -328.737 where: short stacking energy: -121.342 Base-Backbone interact. energy: 0.528 local terms energy: -114.247731 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 14.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -612.757681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.757681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.094111 (E_RNA) where: Base-Base interactions energy: -443.991 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.001 local terms energy: -169.102222 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -535.690486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.690486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.996884 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -148.336 Base-Backbone interact. energy: -1.207 local terms energy: -152.128188 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 6.306 (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: 3 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -541.344046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.344046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.686610 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -144.576 Base-Backbone interact. energy: -0.028 local terms energy: -145.450834 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -547.560260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.560260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.710209 (E_RNA) where: Base-Base interactions energy: -408.464 where: short stacking energy: -148.355 Base-Backbone interact. energy: -0.102 local terms energy: -140.143917 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -37.526 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: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -496.039992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.039992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.074585 (E_RNA) where: Base-Base interactions energy: -363.212 where: short stacking energy: -132.981 Base-Backbone interact. energy: 0.009 local terms energy: -138.871915 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 6.035 (S_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: 19 Temperature: 1.150000 Total energy: -476.843616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.843616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.012823 (E_RNA) where: Base-Base interactions energy: -346.701 where: short stacking energy: -124.849 Base-Backbone interact. energy: -0.889 local terms energy: -138.422579 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 9.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -428.797801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.797801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.825982 (E_RNA) where: Base-Base interactions energy: -329.246 where: short stacking energy: -117.211 Base-Backbone interact. energy: 2.934 local terms energy: -104.514710 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -446.652922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.652922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.164297 (E_RNA) where: Base-Base interactions energy: -333.643 where: short stacking energy: -120.840 Base-Backbone interact. energy: -1.250 local terms energy: -118.271184 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 6.511 (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: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -476.438380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.438380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.202960 (E_RNA) where: Base-Base interactions energy: -361.172 where: short stacking energy: -135.520 Base-Backbone interact. energy: -0.833 local terms energy: -120.198813 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -22.520 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 5.765 (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: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -444.930180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.930180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.784436 (E_RNA) where: Base-Base interactions energy: -338.634 where: short stacking energy: -131.285 Base-Backbone interact. energy: 3.723 local terms energy: -120.873885 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 10.854 (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: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -602.349500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.349500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.540376 (E_RNA) where: Base-Base interactions energy: -440.796 where: short stacking energy: -167.065 Base-Backbone interact. energy: -0.005 local terms energy: -161.739407 where: bonds (distance) C4'-P energy: -30.915 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -49.262 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: 20 Temperature: 0.950000 Total energy: -530.455745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.455745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.722259 (E_RNA) where: Base-Base interactions energy: -409.286 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.845 local terms energy: -126.590751 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 6.267 (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: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -559.278451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.278451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.663811 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -151.137 Base-Backbone interact. energy: 0.121 local terms energy: -145.631674 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -519.645216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.645216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.490722 (E_RNA) where: Base-Base interactions energy: -390.980 where: short stacking energy: -138.216 Base-Backbone interact. energy: -0.064 local terms energy: -132.446845 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -503.850653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.850653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.017295 (E_RNA) where: Base-Base interactions energy: -382.633 where: short stacking energy: -146.591 Base-Backbone interact. energy: -0.550 local terms energy: -124.835073 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 4.167 (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: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -469.833546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.833546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.570746 (E_RNA) where: Base-Base interactions energy: -346.135 where: short stacking energy: -132.003 Base-Backbone interact. energy: -1.261 local terms energy: -133.174768 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 10.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -462.459799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.459799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.958194 (E_RNA) where: Base-Base interactions energy: -351.904 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.741 local terms energy: -114.313665 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -444.824453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.824453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.965859 (E_RNA) where: Base-Base interactions energy: -338.167 where: short stacking energy: -116.343 Base-Backbone interact. energy: 1.235 local terms energy: -111.034327 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -23.844 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: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -464.045133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.045133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.622503 (E_RNA) where: Base-Base interactions energy: -349.084 where: short stacking energy: -129.572 Base-Backbone interact. energy: -0.167 local terms energy: -120.371338 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -449.864032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.864032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.083722 (E_RNA) where: Base-Base interactions energy: -340.079 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.553 local terms energy: -120.451979 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 11.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -600.103071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.103071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.281750 (E_RNA) where: Base-Base interactions energy: -439.208 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.001 local terms energy: -161.072133 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -48.559 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: 10 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -565.460423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899065 (E_RNA) where: Base-Base interactions energy: -414.317 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.789 local terms energy: -150.792830 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -40.495 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -525.371043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.371043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.106571 (E_RNA) where: Base-Base interactions energy: -380.239 where: short stacking energy: -146.032 Base-Backbone interact. energy: -0.619 local terms energy: -148.616488 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -32.935 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -522.890754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.890754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.758538 (E_RNA) where: Base-Base interactions energy: -381.526 where: short stacking energy: -138.032 Base-Backbone interact. energy: -0.159 local terms energy: -143.073562 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -501.885469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.885469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.058022 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -137.944 Base-Backbone interact. energy: 1.015 local terms energy: -136.314102 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -497.882392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.882392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.164849 (E_RNA) where: Base-Base interactions energy: -361.377 where: short stacking energy: -132.217 Base-Backbone interact. energy: 0.559 local terms energy: -138.347261 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 1.282 (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: 21 Temperature: 1.200000 Total energy: -466.487248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.487248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.859903 (E_RNA) where: Base-Base interactions energy: -351.836 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.406 local terms energy: -118.617990 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -472.663725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.663725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.912244 (E_RNA) where: Base-Base interactions energy: -354.202 where: short stacking energy: -128.640 Base-Backbone interact. energy: 1.385 local terms energy: -128.095137 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 8.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -433.722440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.722440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.054891 (E_RNA) where: Base-Base interactions energy: -314.862 where: short stacking energy: -103.901 Base-Backbone interact. energy: -0.910 local terms energy: -121.282999 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -452.680540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.680540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.830144 (E_RNA) where: Base-Base interactions energy: -337.912 where: short stacking energy: -124.766 Base-Backbone interact. energy: -0.096 local terms energy: -121.822350 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 7.150 (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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -593.655992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.655992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939558 (E_RNA) where: Base-Base interactions energy: -439.620 where: short stacking energy: -166.362 Base-Backbone interact. energy: -0.299 local terms energy: -154.021106 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -49.757 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -564.577532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.577532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.235952 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -146.697 Base-Backbone interact. energy: -1.188 local terms energy: -151.498927 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -32.297 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -37.967 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -525.342342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.342342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.146332 (E_RNA) where: Base-Base interactions energy: -394.324 where: short stacking energy: -145.895 Base-Backbone interact. energy: 0.232 local terms energy: -135.054741 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 3.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -508.666419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.666419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.972300 (E_RNA) where: Base-Base interactions energy: -374.495 where: short stacking energy: -143.009 Base-Backbone interact. energy: -2.081 local terms energy: -145.024576 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -36.015 Dist. restrs. and SS energy: 10.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.628 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -499.694581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.694581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.307874 (E_RNA) where: Base-Base interactions energy: -367.778 where: short stacking energy: -130.559 Base-Backbone interact. energy: -0.111 local terms energy: -135.419288 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -510.158642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.158642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.768667 (E_RNA) where: Base-Base interactions energy: -381.768 where: short stacking energy: -145.550 Base-Backbone interact. energy: 1.153 local terms energy: -131.153000 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -42.876 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -485.946192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.946192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.521458 (E_RNA) where: Base-Base interactions energy: -363.083 where: short stacking energy: -128.512 Base-Backbone interact. energy: -0.363 local terms energy: -125.075964 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -32.790 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -478.352270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.352270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.086597 (E_RNA) where: Base-Base interactions energy: -359.973 where: short stacking energy: -120.766 Base-Backbone interact. energy: -0.607 local terms energy: -122.505901 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 4.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -460.065627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.065627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.085312 (E_RNA) where: Base-Base interactions energy: -347.162 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.265 local terms energy: -120.657699 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 8.020 (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: 22 Temperature: 1.350000 Total energy: -434.267358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.267358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.409808 (E_RNA) where: Base-Base interactions energy: -334.166 where: short stacking energy: -124.937 Base-Backbone interact. energy: 0.163 local terms energy: -105.407079 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -593.370208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.370208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.529229 (E_RNA) where: Base-Base interactions energy: -429.641 where: short stacking energy: -158.997 Base-Backbone interact. energy: -0.001 local terms energy: -163.886392 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -562.646314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.646314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.648346 (E_RNA) where: Base-Base interactions energy: -423.541 where: short stacking energy: -156.577 Base-Backbone interact. energy: 2.853 local terms energy: -142.959788 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -34.905 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -527.504060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.504060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.799846 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -148.843 Base-Backbone interact. energy: -1.373 local terms energy: -137.535214 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 3.296 (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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -527.670167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.670167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.207360 (E_RNA) where: Base-Base interactions energy: -392.671 where: short stacking energy: -148.309 Base-Backbone interact. energy: -0.652 local terms energy: -138.645066 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 2.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -515.321937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.321937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.357549 (E_RNA) where: Base-Base interactions energy: -381.692 where: short stacking energy: -143.728 Base-Backbone interact. energy: -0.062 local terms energy: -136.603618 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 3.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -521.709196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.709196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526843 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.865 local terms energy: -145.800709 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 8.818 (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: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -506.737709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.737709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.687429 (E_RNA) where: Base-Base interactions energy: -377.835 where: short stacking energy: -145.326 Base-Backbone interact. energy: 0.701 local terms energy: -134.553876 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 4.950 (S_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: 23 Temperature: 1.250000 Total energy: -456.975553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.975553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.740351 (E_RNA) where: Base-Base interactions energy: -342.048 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.509 local terms energy: -119.183346 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -460.729875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.729875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.359718 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -125.002 Base-Backbone interact. energy: -0.226 local terms energy: -121.942515 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -432.826129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.826129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.401039 (E_RNA) where: Base-Base interactions energy: -325.820 where: short stacking energy: -118.688 Base-Backbone interact. energy: 1.751 local terms energy: -112.332568 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -589.609588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.609588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924232 (E_RNA) where: Base-Base interactions energy: -435.202 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.001 local terms energy: -154.721333 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -47.064 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: 24 Temperature: 0.950000 Total energy: -566.860396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.860396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.951818 (E_RNA) where: Base-Base interactions energy: -418.813 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.589 local terms energy: -147.549717 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -529.414970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.414970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.416849 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -144.692 Base-Backbone interact. energy: 0.263 local terms energy: -151.437521 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -41.039 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -520.858462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.858462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.920325 (E_RNA) where: Base-Base interactions energy: -393.006 where: short stacking energy: -144.161 Base-Backbone interact. energy: 0.546 local terms energy: -130.460551 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -36.172 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -522.248084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.248084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.709764 (E_RNA) where: Base-Base interactions energy: -375.762 where: short stacking energy: -137.304 Base-Backbone interact. energy: -0.774 local terms energy: -151.174151 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -499.385494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.385494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.400416 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.051 local terms energy: -129.533663 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 7.015 (S_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: 24 Temperature: 1.200000 Total energy: -510.044769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.044769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340164 (E_RNA) where: Base-Base interactions energy: -379.707 where: short stacking energy: -137.052 Base-Backbone interact. energy: -1.104 local terms energy: -133.528914 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -466.030887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.030887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.254795 (E_RNA) where: Base-Base interactions energy: -344.163 where: short stacking energy: -127.089 Base-Backbone interact. energy: 0.733 local terms energy: -132.825101 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 10.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -435.072835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.072835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.431388 (E_RNA) where: Base-Base interactions energy: -330.442 where: short stacking energy: -114.565 Base-Backbone interact. energy: 3.488 local terms energy: -111.477992 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -7.579 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 3.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -446.806412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.806412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.037750 (E_RNA) where: Base-Base interactions energy: -326.672 where: short stacking energy: -126.180 Base-Backbone interact. energy: -0.287 local terms energy: -137.078942 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 17.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -585.265260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.265260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.327332 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -163.105 Base-Backbone interact. energy: -0.163 local terms energy: -150.518985 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -565.220114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.220114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.820747 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -156.809 Base-Backbone interact. energy: 0.872 local terms energy: -142.684070 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -42.133 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -523.055896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.055896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.207535 (E_RNA) where: Base-Base interactions energy: -390.596 where: short stacking energy: -140.920 Base-Backbone interact. energy: -0.272 local terms energy: -133.397816 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -527.938869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.938869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.519286 (E_RNA) where: Base-Base interactions energy: -387.222 where: short stacking energy: -146.187 Base-Backbone interact. energy: -0.015 local terms energy: -142.281332 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -34.137 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: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -515.346730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.346730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.597195 (E_RNA) where: Base-Base interactions energy: -388.865 where: short stacking energy: -144.763 Base-Backbone interact. energy: -0.917 local terms energy: -130.815102 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 5.250 (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: 25 Temperature: 1.150000 Total energy: -504.256557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.236699 (E_RNA) where: Base-Base interactions energy: -379.907 where: short stacking energy: -142.918 Base-Backbone interact. energy: 3.714 local terms energy: -130.044300 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -485.547038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.547038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.468327 (E_RNA) where: Base-Base interactions energy: -381.844 where: short stacking energy: -132.391 Base-Backbone interact. energy: -0.067 local terms energy: -106.556783 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -29.620 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -470.866460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.866460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.466812 (E_RNA) where: Base-Base interactions energy: -343.849 where: short stacking energy: -131.597 Base-Backbone interact. energy: -0.663 local terms energy: -136.308718 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 9.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -429.742111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.742111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.497192 (E_RNA) where: Base-Base interactions energy: -322.122 where: short stacking energy: -121.080 Base-Backbone interact. energy: -0.044 local terms energy: -110.331111 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -25.364 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: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -434.517049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.517049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.220069 (E_RNA) where: Base-Base interactions energy: -309.913 where: short stacking energy: -118.300 Base-Backbone interact. energy: -0.515 local terms energy: -130.792162 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 6.703 (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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -587.874529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.874529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.228555 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.002 local terms energy: -160.306400 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -49.062 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -550.428921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.428921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.571321 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -142.233 Base-Backbone interact. energy: -0.420 local terms energy: -142.531083 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -35.157 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: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -539.650279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.650279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.898355 (E_RNA) where: Base-Base interactions energy: -401.846 where: short stacking energy: -146.080 Base-Backbone interact. energy: 1.699 local terms energy: -140.751531 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -525.307682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.307682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.889214 (E_RNA) where: Base-Base interactions energy: -379.652 where: short stacking energy: -138.874 Base-Backbone interact. energy: -1.499 local terms energy: -148.738517 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -548.065452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.065452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.362248 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -144.969 Base-Backbone interact. energy: -1.681 local terms energy: -139.809891 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -517.591198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.591198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.786472 (E_RNA) where: Base-Base interactions energy: -386.240 where: short stacking energy: -143.541 Base-Backbone interact. energy: 0.856 local terms energy: -134.402549 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 2.195 (S_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: 26 Temperature: 1.200000 Total energy: -481.810230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.810230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.484706 (E_RNA) where: Base-Base interactions energy: -362.169 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.815 local terms energy: -125.500939 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 6.674 (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: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -483.939686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.939686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.708260 (E_RNA) where: Base-Base interactions energy: -372.333 where: short stacking energy: -133.747 Base-Backbone interact. energy: 6.131 local terms energy: -123.506438 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -447.446806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.446806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.208991 (E_RNA) where: Base-Base interactions energy: -323.617 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.488 local terms energy: -130.104110 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -429.342442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.342442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.597337 (E_RNA) where: Base-Base interactions energy: -336.301 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.128 local terms energy: -98.168543 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -592.852643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.852643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373373 (E_RNA) where: Base-Base interactions energy: -433.902 where: short stacking energy: -165.745 Base-Backbone interact. energy: -0.002 local terms energy: -159.468801 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -47.833 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: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -563.027499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.027499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.311121 (E_RNA) where: Base-Base interactions energy: -405.262 where: short stacking energy: -151.616 Base-Backbone interact. energy: -1.051 local terms energy: -156.997972 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -537.428145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.428145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.835665 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -155.473 Base-Backbone interact. energy: -1.162 local terms energy: -136.379272 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -564.878427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.878427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.220454 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -147.019 Base-Backbone interact. energy: -1.367 local terms energy: -153.403467 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -42.075 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -506.344055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.344055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.654293 (E_RNA) where: Base-Base interactions energy: -369.557 where: short stacking energy: -140.912 Base-Backbone interact. energy: -0.704 local terms energy: -146.393172 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 10.310 (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: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -515.782761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.782761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.212223 (E_RNA) where: Base-Base interactions energy: -377.454 where: short stacking energy: -133.968 Base-Backbone interact. energy: -0.370 local terms energy: -138.388229 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -479.995231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.995231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.094647 (E_RNA) where: Base-Base interactions energy: -354.307 where: short stacking energy: -132.374 Base-Backbone interact. energy: -2.050 local terms energy: -128.738336 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -470.222207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.222207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.299269 (E_RNA) where: Base-Base interactions energy: -359.507 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.081 local terms energy: -115.711843 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -33.190 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -435.257395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.257395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.844412 (E_RNA) where: Base-Base interactions energy: -328.316 where: short stacking energy: -120.173 Base-Backbone interact. energy: -0.567 local terms energy: -113.960798 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -435.463404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.463404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.228595 (E_RNA) where: Base-Base interactions energy: -314.459 where: short stacking energy: -124.056 Base-Backbone interact. energy: 0.447 local terms energy: -126.216050 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -30.878 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -599.199511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.199511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.383481 (E_RNA) where: Base-Base interactions energy: -435.250 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.047 local terms energy: -164.086495 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -574.775007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.775007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.337041 (E_RNA) where: Base-Base interactions energy: -432.960 where: short stacking energy: -158.784 Base-Backbone interact. energy: 3.112 local terms energy: -145.489324 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -38.959 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: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -574.874142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.874142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.068851 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.855 local terms energy: -150.515058 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -539.944505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.944505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.128756 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -147.140 Base-Backbone interact. energy: -1.252 local terms energy: -139.311589 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -40.110 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: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -525.457942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.352450 (E_RNA) where: Base-Base interactions energy: -388.618 where: short stacking energy: -149.644 Base-Backbone interact. energy: -0.180 local terms energy: -138.554206 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -36.842 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: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -513.311852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.311852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.106064 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -141.154 Base-Backbone interact. energy: -0.281 local terms energy: -137.737166 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 3.794 (S_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: 28 Temperature: 1.200000 Total energy: -493.009069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.009069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.446360 (E_RNA) where: Base-Base interactions energy: -364.055 where: short stacking energy: -137.036 Base-Backbone interact. energy: -1.217 local terms energy: -134.506439 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -478.672404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.672404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.029298 (E_RNA) where: Base-Base interactions energy: -339.290 where: short stacking energy: -124.343 Base-Backbone interact. energy: 0.798 local terms energy: -146.538117 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -466.005608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.005608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.919689 (E_RNA) where: Base-Base interactions energy: -362.563 where: short stacking energy: -132.744 Base-Backbone interact. energy: 1.681 local terms energy: -106.038043 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -28.796 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: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -431.365706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.365706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.138278 (E_RNA) where: Base-Base interactions energy: -326.886 where: short stacking energy: -125.668 Base-Backbone interact. energy: -0.674 local terms energy: -113.577977 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -30.741 Dist. restrs. and SS energy: 9.773 (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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -600.893017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.893017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.019148 (E_RNA) where: Base-Base interactions energy: -442.277 where: short stacking energy: -170.347 Base-Backbone interact. energy: -0.001 local terms energy: -158.741517 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.442 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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -590.915732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.013391 (E_RNA) where: Base-Base interactions energy: -430.564 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.533 local terms energy: -159.916482 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -564.972588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.972588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.145076 (E_RNA) where: Base-Base interactions energy: -421.775 where: short stacking energy: -152.282 Base-Backbone interact. energy: 0.191 local terms energy: -143.561475 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -554.638642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.638642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.953703 (E_RNA) where: Base-Base interactions energy: -410.329 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.552 local terms energy: -144.073139 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -38.741 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: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -520.286452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.286452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.430339 (E_RNA) where: Base-Base interactions energy: -391.175 where: short stacking energy: -143.085 Base-Backbone interact. energy: 1.749 local terms energy: -132.058799 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -499.657211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.657211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.579336 (E_RNA) where: Base-Base interactions energy: -365.606 where: short stacking energy: -137.771 Base-Backbone interact. energy: -0.269 local terms energy: -140.704908 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 6.922 (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: 29 Temperature: 1.200000 Total energy: -498.838894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.838894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.236292 (E_RNA) where: Base-Base interactions energy: -375.737 where: short stacking energy: -133.354 Base-Backbone interact. energy: -0.588 local terms energy: -128.131257 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -457.599354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.599354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.227945 (E_RNA) where: Base-Base interactions energy: -346.746 where: short stacking energy: -124.157 Base-Backbone interact. energy: 0.799 local terms energy: -113.281178 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -27.650 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -480.128645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.128645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222988 (E_RNA) where: Base-Base interactions energy: -353.246 where: short stacking energy: -128.082 Base-Backbone interact. energy: -0.003 local terms energy: -128.147146 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 1.094 (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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -447.543062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.543062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.980681 (E_RNA) where: Base-Base interactions energy: -352.251 where: short stacking energy: -139.629 Base-Backbone interact. energy: -0.239 local terms energy: -102.490330 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 7.438 (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: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -598.268297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.268297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.356083 (E_RNA) where: Base-Base interactions energy: -430.187 where: short stacking energy: -165.716 Base-Backbone interact. energy: -0.003 local terms energy: -168.166321 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -578.391845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.391845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.967770 (E_RNA) where: Base-Base interactions energy: -426.826 where: short stacking energy: -157.015 Base-Backbone interact. energy: -1.283 local terms energy: -150.857867 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -43.590 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: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -544.290966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.290966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.102783 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -145.291 Base-Backbone interact. energy: 1.439 local terms energy: -138.524249 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -36.710 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: 4, replica: 10 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -559.985650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123774 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -150.250 Base-Backbone interact. energy: -0.688 local terms energy: -138.338566 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -35.162 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: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -519.067363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.067363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.792318 (E_RNA) where: Base-Base interactions energy: -391.143 where: short stacking energy: -140.993 Base-Backbone interact. energy: -0.254 local terms energy: -128.395106 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -503.150461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.150461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.280666 (E_RNA) where: Base-Base interactions energy: -380.301 where: short stacking energy: -143.358 Base-Backbone interact. energy: 0.732 local terms energy: -125.711977 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -480.715990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.715990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.968513 (E_RNA) where: Base-Base interactions energy: -369.535 where: short stacking energy: -144.419 Base-Backbone interact. energy: 2.691 local terms energy: -127.124065 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 13.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -455.264621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.264621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.825942 (E_RNA) where: Base-Base interactions energy: -363.392 where: short stacking energy: -127.079 Base-Backbone interact. energy: 1.251 local terms energy: -95.685020 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 2.561 (S_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: 30 Temperature: 1.300000 Total energy: -441.264101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.264101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.931334 (E_RNA) where: Base-Base interactions energy: -321.170 where: short stacking energy: -124.132 Base-Backbone interact. energy: -1.210 local terms energy: -129.551584 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -32.375 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: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -472.005613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.005613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.647094 (E_RNA) where: Base-Base interactions energy: -360.399 where: short stacking energy: -134.993 Base-Backbone interact. energy: -0.090 local terms energy: -115.158713 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -606.313810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.313810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.796803 (E_RNA) where: Base-Base interactions energy: -448.484 where: short stacking energy: -172.987 Base-Backbone interact. energy: -0.001 local terms energy: -158.312671 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -559.784689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.784689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.452812 (E_RNA) where: Base-Base interactions energy: -410.554 where: short stacking energy: -150.505 Base-Backbone interact. energy: 0.172 local terms energy: -150.070993 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -40.175 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -563.096599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.096599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.763562 (E_RNA) where: Base-Base interactions energy: -410.107 where: short stacking energy: -151.140 Base-Backbone interact. energy: 0.075 local terms energy: -153.731635 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -43.118 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: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -563.206589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.206589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.625460 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.356 local terms energy: -153.658457 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -39.766 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: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -509.795051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.795051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.118849 (E_RNA) where: Base-Base interactions energy: -381.968 where: short stacking energy: -144.191 Base-Backbone interact. energy: 0.669 local terms energy: -135.819524 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 7.324 (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: 31 Temperature: 1.150000 Total energy: -514.729093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.729093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.400120 (E_RNA) where: Base-Base interactions energy: -379.678 where: short stacking energy: -137.990 Base-Backbone interact. energy: 1.012 local terms energy: -137.835920 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -494.931734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.931734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.310689 (E_RNA) where: Base-Base interactions energy: -362.498 where: short stacking energy: -132.117 Base-Backbone interact. energy: -1.567 local terms energy: -134.588883 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -445.430182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.430182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.227469 (E_RNA) where: Base-Base interactions energy: -336.162 where: short stacking energy: -120.403 Base-Backbone interact. energy: -0.007 local terms energy: -112.058460 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 2.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -440.481207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.481207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.317892 (E_RNA) where: Base-Base interactions energy: -326.857 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.260 local terms energy: -121.200615 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 7.837 (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: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -467.890368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.890368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.538862 (E_RNA) where: Base-Base interactions energy: -348.796 where: short stacking energy: -130.725 Base-Backbone interact. energy: -0.888 local terms energy: -123.223305 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -33.938 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -605.867465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.867465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.193175 (E_RNA) where: Base-Base interactions energy: -448.593 where: short stacking energy: -168.118 Base-Backbone interact. energy: -0.000 local terms energy: -157.600027 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -575.320443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.320443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670753 (E_RNA) where: Base-Base interactions energy: -425.938 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.427 local terms energy: -149.306199 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -40.708 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: 32 Temperature: 1.000000 Total energy: -561.086207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.086207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.416968 (E_RNA) where: Base-Base interactions energy: -422.232 where: short stacking energy: -150.630 Base-Backbone interact. energy: 1.113 local terms energy: -140.297950 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -39.701 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: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -554.033387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.033387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597723 (E_RNA) where: Base-Base interactions energy: -416.850 where: short stacking energy: -150.092 Base-Backbone interact. energy: 5.442 local terms energy: -143.189935 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -43.035 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: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -528.445905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.445905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.885995 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.171 local terms energy: -143.348141 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -38.181 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -490.620768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.620768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.516788 (E_RNA) where: Base-Base interactions energy: -371.331 where: short stacking energy: -138.849 Base-Backbone interact. energy: -1.055 local terms energy: -129.130491 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 10.896 (S_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: 32 Temperature: 1.200000 Total energy: -477.531340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.531340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.694641 (E_RNA) where: Base-Base interactions energy: -360.102 where: short stacking energy: -134.317 Base-Backbone interact. energy: -1.049 local terms energy: -119.705231 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -440.890183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.890183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.555514 (E_RNA) where: Base-Base interactions energy: -328.522 where: short stacking energy: -110.611 Base-Backbone interact. energy: 0.126 local terms energy: -119.159205 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -26.959 Dist. restrs. and SS energy: 6.665 (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: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -484.448750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.448750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.896229 (E_RNA) where: Base-Base interactions energy: -359.974 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.069 local terms energy: -127.852522 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -438.349517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.349517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.330780 (E_RNA) where: Base-Base interactions energy: -332.201 where: short stacking energy: -128.328 Base-Backbone interact. energy: -0.832 local terms energy: -115.298333 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 9.981 (S_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: 33 Temperature: 0.900000 Total energy: -608.126600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.126600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.466102 (E_RNA) where: Base-Base interactions energy: -444.764 where: short stacking energy: -170.357 Base-Backbone interact. energy: -0.001 local terms energy: -163.701251 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -50.671 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: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -575.378887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.378887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.554168 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.223 local terms energy: -150.764027 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -36.366 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -560.022055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.022055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.487238 (E_RNA) where: Base-Base interactions energy: -421.012 where: short stacking energy: -151.374 Base-Backbone interact. energy: 0.019 local terms energy: -139.493994 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -537.966750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.966750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.148976 (E_RNA) where: Base-Base interactions energy: -408.841 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.211 local terms energy: -129.096439 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -515.856973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.856973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.484279 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -144.792 Base-Backbone interact. energy: -0.120 local terms energy: -130.647869 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -35.071 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: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -488.580204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.580204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.776865 (E_RNA) where: Base-Base interactions energy: -369.957 where: short stacking energy: -138.663 Base-Backbone interact. energy: -0.843 local terms energy: -129.976903 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 12.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -493.902007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.902007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.262839 (E_RNA) where: Base-Base interactions energy: -373.688 where: short stacking energy: -137.962 Base-Backbone interact. energy: -3.338 local terms energy: -122.237241 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -33.797 Dist. restrs. and SS energy: 5.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -491.351877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.351877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.160581 (E_RNA) where: Base-Base interactions energy: -368.151 where: short stacking energy: -139.788 Base-Backbone interact. energy: 1.230 local terms energy: -128.239785 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -440.605422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.605422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.948364 (E_RNA) where: Base-Base interactions energy: -324.408 where: short stacking energy: -113.432 Base-Backbone interact. energy: -0.255 local terms energy: -120.285624 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -434.520652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.520652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.191900 (E_RNA) where: Base-Base interactions energy: -321.843 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.309 local terms energy: -124.039226 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -30.491 Dist. restrs. and SS energy: 11.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -602.479539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.479539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.892832 (E_RNA) where: Base-Base interactions energy: -443.548 where: short stacking energy: -171.951 Base-Backbone interact. energy: -0.000 local terms energy: -159.344629 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -49.706 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -570.097499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.097499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.696660 (E_RNA) where: Base-Base interactions energy: -425.519 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.664 local terms energy: -144.513603 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.666 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -565.519936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.519936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.963643 (E_RNA) where: Base-Base interactions energy: -411.951 where: short stacking energy: -151.089 Base-Backbone interact. energy: -1.504 local terms energy: -152.508991 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -39.630 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: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -542.667204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.667204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529477 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.006 local terms energy: -141.274401 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -42.277 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: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -515.140170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.140170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.129972 (E_RNA) where: Base-Base interactions energy: -384.844 where: short stacking energy: -140.120 Base-Backbone interact. energy: 1.407 local terms energy: -133.693131 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -40.419 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: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -484.633370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.633370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.280102 (E_RNA) where: Base-Base interactions energy: -364.980 where: short stacking energy: -134.725 Base-Backbone interact. energy: -1.069 local terms energy: -124.230918 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -36.113 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: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -513.980276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.980276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.547124 (E_RNA) where: Base-Base interactions energy: -378.862 where: short stacking energy: -141.353 Base-Backbone interact. energy: -0.093 local terms energy: -136.591844 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -36.340 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: 34 Temperature: 1.250000 Total energy: -486.970635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.970635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.205046 (E_RNA) where: Base-Base interactions energy: -358.598 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.918 local terms energy: -139.199770 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -35.335 Dist. restrs. and SS energy: 10.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -448.861982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.861982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.463291 (E_RNA) where: Base-Base interactions energy: -343.726 where: short stacking energy: -132.404 Base-Backbone interact. energy: 2.903 local terms energy: -114.640540 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 6.601 (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: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -452.151972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.151972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.383452 (E_RNA) where: Base-Base interactions energy: -349.601 where: short stacking energy: -122.499 Base-Backbone interact. energy: -0.490 local terms energy: -107.292161 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -607.946161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.946161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.186505 (E_RNA) where: Base-Base interactions energy: -445.351 where: short stacking energy: -167.973 Base-Backbone interact. energy: -0.000 local terms energy: -162.835058 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -568.744542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.744542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710760 (E_RNA) where: Base-Base interactions energy: -414.792 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.800 local terms energy: -154.118350 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -43.236 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -555.739220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.739220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.799568 (E_RNA) where: Base-Base interactions energy: -407.880 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.776 local terms energy: -148.143560 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -34.910 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -40.861 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: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -531.112405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.112405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.580123 (E_RNA) where: Base-Base interactions energy: -387.960 where: short stacking energy: -139.441 Base-Backbone interact. energy: -0.483 local terms energy: -145.137048 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -540.425305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.425305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.701711 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -153.685 Base-Backbone interact. energy: 0.550 local terms energy: -136.070318 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -513.879574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.879574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.608854 (E_RNA) where: Base-Base interactions energy: -375.484 where: short stacking energy: -137.577 Base-Backbone interact. energy: 0.309 local terms energy: -140.433125 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -482.634730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.634730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.306555 (E_RNA) where: Base-Base interactions energy: -365.938 where: short stacking energy: -132.516 Base-Backbone interact. energy: -1.293 local terms energy: -122.075795 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -462.283780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.283780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.141152 (E_RNA) where: Base-Base interactions energy: -348.521 where: short stacking energy: -129.649 Base-Backbone interact. energy: -1.068 local terms energy: -120.552734 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 7.857 (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: 35 Temperature: 1.300000 Total energy: -466.587379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.587379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.052656 (E_RNA) where: Base-Base interactions energy: -356.783 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.974 local terms energy: -118.295035 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -30.982 Dist. restrs. and SS energy: 9.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -447.108115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.108115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.691814 (E_RNA) where: Base-Base interactions energy: -334.516 where: short stacking energy: -109.726 Base-Backbone interact. energy: -0.296 local terms energy: -113.879694 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -29.246 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: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -608.646535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.646535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.860779 (E_RNA) where: Base-Base interactions energy: -448.995 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.001 local terms energy: -159.865470 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -575.759784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.759784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.073607 (E_RNA) where: Base-Base interactions energy: -419.420 where: short stacking energy: -152.443 Base-Backbone interact. energy: -0.463 local terms energy: -156.191042 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -40.590 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -544.860486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.860486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.942390 (E_RNA) where: Base-Base interactions energy: -404.515 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.366 local terms energy: -140.061300 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -35.332 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -554.091462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.091462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.567474 (E_RNA) where: Base-Base interactions energy: -413.197 where: short stacking energy: -145.495 Base-Backbone interact. energy: -0.581 local terms energy: -140.789214 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -38.068 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -534.654572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.654572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.096787 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.020 local terms energy: -129.427147 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -41.824 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: 36 Temperature: 1.150000 Total energy: -500.724045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.724045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.156942 (E_RNA) where: Base-Base interactions energy: -373.732 where: short stacking energy: -133.385 Base-Backbone interact. energy: -1.067 local terms energy: -128.357350 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 2.433 (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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -481.690131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.690131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.437740 (E_RNA) where: Base-Base interactions energy: -355.496 where: short stacking energy: -130.023 Base-Backbone interact. energy: -0.515 local terms energy: -129.426835 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -14.899 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -491.305458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.305458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.700402 (E_RNA) where: Base-Base interactions energy: -363.306 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.645 local terms energy: -138.749316 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 11.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -470.127121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.127121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.763862 (E_RNA) where: Base-Base interactions energy: -342.079 where: short stacking energy: -129.367 Base-Backbone interact. energy: -0.407 local terms energy: -131.278365 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -422.335738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.335738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.506624 (E_RNA) where: Base-Base interactions energy: -325.634 where: short stacking energy: -118.002 Base-Backbone interact. energy: 1.532 local terms energy: -105.404155 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -600.731861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.731861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.091113 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -165.611 Base-Backbone interact. energy: -0.171 local terms energy: -167.524404 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -31.486 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.794 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -569.574098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.574098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.078321 (E_RNA) where: Base-Base interactions energy: -419.711 where: short stacking energy: -153.366 Base-Backbone interact. energy: 0.531 local terms energy: -150.898010 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -37.897 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -543.412544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.412544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.748637 (E_RNA) where: Base-Base interactions energy: -396.605 where: short stacking energy: -145.282 Base-Backbone interact. energy: 0.052 local terms energy: -148.195332 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -37.129 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: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -552.722776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.722776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.471260 (E_RNA) where: Base-Base interactions energy: -409.676 where: short stacking energy: -148.800 Base-Backbone interact. energy: 0.695 local terms energy: -144.490966 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -38.071 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: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -535.448776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.448776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.288266 (E_RNA) where: Base-Base interactions energy: -399.980 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.020 local terms energy: -136.288802 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -39.712 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: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -498.080044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.080044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.804099 (E_RNA) where: Base-Base interactions energy: -374.458 where: short stacking energy: -133.962 Base-Backbone interact. energy: 0.808 local terms energy: -130.154275 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -471.505471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.505471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.730764 (E_RNA) where: Base-Base interactions energy: -349.348 where: short stacking energy: -125.954 Base-Backbone interact. energy: -0.021 local terms energy: -125.362000 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -30.679 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: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -481.459704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.459704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135967 (E_RNA) where: Base-Base interactions energy: -359.704 where: short stacking energy: -130.614 Base-Backbone interact. energy: -1.234 local terms energy: -124.197834 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -35.324 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: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -476.300682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.300682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.028738 (E_RNA) where: Base-Base interactions energy: -353.291 where: short stacking energy: -129.560 Base-Backbone interact. energy: -0.529 local terms energy: -139.208318 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 16.728 (S_DIST_RNA) chem. 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: -431.287421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.287421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.652958 (E_RNA) where: Base-Base interactions energy: -333.088 where: short stacking energy: -124.248 Base-Backbone interact. energy: 6.476 local terms energy: -109.041617 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -608.271726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.373663 (E_RNA) where: Base-Base interactions energy: -441.749 where: short stacking energy: -165.730 Base-Backbone interact. energy: -0.001 local terms energy: -166.624194 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -561.627830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.627830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.586870 (E_RNA) where: Base-Base interactions energy: -412.416 where: short stacking energy: -148.383 Base-Backbone interact. energy: -0.735 local terms energy: -149.436309 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -25.711 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -563.455046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.455046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.794810 (E_RNA) where: Base-Base interactions energy: -416.372 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.214 local terms energy: -147.208426 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -39.130 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -533.525523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.525523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.894190 (E_RNA) where: Base-Base interactions energy: -398.316 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.884 local terms energy: -136.693979 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -508.852753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.852753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.574445 (E_RNA) where: Base-Base interactions energy: -377.815 where: short stacking energy: -139.938 Base-Backbone interact. energy: -0.439 local terms energy: -137.320562 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 6.722 (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: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -533.088090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.088090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.419032 (E_RNA) where: Base-Base interactions energy: -398.260 where: short stacking energy: -149.706 Base-Backbone interact. energy: 0.078 local terms energy: -135.237176 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -37.370 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: 38 Temperature: 1.200000 Total energy: -499.342416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.342416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.791684 (E_RNA) where: Base-Base interactions energy: -367.202 where: short stacking energy: -140.068 Base-Backbone interact. energy: -1.316 local terms energy: -136.274452 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 5.449 (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: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -443.436527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.436527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.011453 (E_RNA) where: Base-Base interactions energy: -316.632 where: short stacking energy: -121.298 Base-Backbone interact. energy: -0.078 local terms energy: -133.301850 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 6.575 (S_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: 38 Temperature: 1.300000 Total energy: -457.769008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.769008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.569491 (E_RNA) where: Base-Base interactions energy: -343.436 where: short stacking energy: -132.138 Base-Backbone interact. energy: 0.284 local terms energy: -125.543523 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 10.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -437.054219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.054219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.026497 (E_RNA) where: Base-Base interactions energy: -330.561 where: short stacking energy: -121.302 Base-Backbone interact. energy: 0.513 local terms energy: -109.978924 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 2.972 (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: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -612.650831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.650831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.128841 (E_RNA) where: Base-Base interactions energy: -446.379 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.001 local terms energy: -166.748626 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -563.442340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.442340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.624332 (E_RNA) where: Base-Base interactions energy: -424.448 where: short stacking energy: -144.750 Base-Backbone interact. energy: -0.321 local terms energy: -138.855938 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -538.877621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.877621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.170395 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -143.246 Base-Backbone interact. energy: -1.301 local terms energy: -134.039144 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -541.511062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.511062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.429596 (E_RNA) where: Base-Base interactions energy: -392.296 where: short stacking energy: -147.537 Base-Backbone interact. energy: 1.041 local terms energy: -152.174877 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -40.169 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -517.076928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.076928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.357475 (E_RNA) where: Base-Base interactions energy: -383.943 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.028 local terms energy: -137.386012 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 4.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -532.639672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.639672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.381474 (E_RNA) where: Base-Base interactions energy: -392.380 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.824 local terms energy: -140.177668 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -485.411719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.411719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.448779 (E_RNA) where: Base-Base interactions energy: -349.541 where: short stacking energy: -129.304 Base-Backbone interact. energy: -1.051 local terms energy: -139.856979 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -38.639 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: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -469.873714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.873714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.897360 (E_RNA) where: Base-Base interactions energy: -348.338 where: short stacking energy: -137.183 Base-Backbone interact. energy: 0.413 local terms energy: -128.972955 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -40.206 Dist. restrs. and SS energy: 7.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -436.333261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.333261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.454938 (E_RNA) where: Base-Base interactions energy: -327.656 where: short stacking energy: -121.608 Base-Backbone interact. energy: -0.499 local terms energy: -114.299958 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -29.328 Dist. restrs. and SS energy: 6.122 (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: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -424.530953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.530953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.167286 (E_RNA) where: Base-Base interactions energy: -308.733 where: short stacking energy: -114.246 Base-Backbone interact. energy: 1.653 local terms energy: -121.087933 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -28.924 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -609.368974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.368974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.608500 (E_RNA) where: Base-Base interactions energy: -448.513 where: short stacking energy: -168.144 Base-Backbone interact. energy: -0.001 local terms energy: -161.094645 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -574.787044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.787044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.473974 (E_RNA) where: Base-Base interactions energy: -424.128 where: short stacking energy: -153.520 Base-Backbone interact. energy: 0.072 local terms energy: -151.417541 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -40.398 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: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -564.735005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.735005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.520803 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -147.946 Base-Backbone interact. energy: 0.474 local terms energy: -156.875673 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -41.454 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: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -534.409365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.409365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.591620 (E_RNA) where: Base-Base interactions energy: -394.007 where: short stacking energy: -146.474 Base-Backbone interact. energy: -1.559 local terms energy: -140.026003 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -40.031 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: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -539.631652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.631652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.198993 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -156.360 Base-Backbone interact. energy: 0.006 local terms energy: -131.358270 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -507.827912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.827912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.189511 (E_RNA) where: Base-Base interactions energy: -380.894 where: short stacking energy: -142.282 Base-Backbone interact. energy: -0.017 local terms energy: -129.278554 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -33.625 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: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -473.111977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.111977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.195854 (E_RNA) where: Base-Base interactions energy: -347.312 where: short stacking energy: -129.808 Base-Backbone interact. energy: -1.568 local terms energy: -132.779042 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -484.664458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.664458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.012494 (E_RNA) where: Base-Base interactions energy: -370.934 where: short stacking energy: -136.355 Base-Backbone interact. energy: -1.017 local terms energy: -121.061461 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -435.174078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.174078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.251023 (E_RNA) where: Base-Base interactions energy: -323.122 where: short stacking energy: -112.065 Base-Backbone interact. energy: -0.397 local terms energy: -115.732188 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -416.756275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.756275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.212244 (E_RNA) where: Base-Base interactions energy: -302.239 where: short stacking energy: -113.368 Base-Backbone interact. energy: 0.650 local terms energy: -125.623488 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 10.456 (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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -611.049837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.049837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.199194 (E_RNA) where: Base-Base interactions energy: -443.936 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.042 local terms energy: -167.220581 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -564.093692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.503546 (E_RNA) where: Base-Base interactions energy: -415.317 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.054 local terms energy: -149.132870 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -568.735954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.735954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.400616 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.349 local terms energy: -159.142306 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -42.348 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -537.901276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.901276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.222951 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -147.378 Base-Backbone interact. energy: 5.789 local terms energy: -133.031715 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -536.062032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.062032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.408160 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -139.621 Base-Backbone interact. energy: -0.753 local terms energy: -142.265873 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -514.752831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.752831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.673943 (E_RNA) where: Base-Base interactions energy: -379.746 where: short stacking energy: -134.696 Base-Backbone interact. energy: -0.133 local terms energy: -138.795331 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -477.152511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.152511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.470183 (E_RNA) where: Base-Base interactions energy: -369.954 where: short stacking energy: -140.367 Base-Backbone interact. energy: 2.032 local terms energy: -121.925688 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -490.474445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.474445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.658158 (E_RNA) where: Base-Base interactions energy: -370.250 where: short stacking energy: -140.240 Base-Backbone interact. energy: -1.278 local terms energy: -127.129980 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 8.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -491.114034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.114034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.592282 (E_RNA) where: Base-Base interactions energy: -373.295 where: short stacking energy: -136.572 Base-Backbone interact. energy: 0.634 local terms energy: -119.932005 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -36.375 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: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -427.765615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.765615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.498810 (E_RNA) where: Base-Base interactions energy: -326.698 where: short stacking energy: -127.537 Base-Backbone interact. energy: 0.216 local terms energy: -107.016843 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 5.733 (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: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -574.602251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.602251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459454 (E_RNA) where: Base-Base interactions energy: -417.516 where: short stacking energy: -150.718 Base-Backbone interact. energy: -0.004 local terms energy: -157.939431 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -33.631 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -41.024 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -606.445814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.445814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.736945 (E_RNA) where: Base-Base interactions energy: -439.573 where: short stacking energy: -165.529 Base-Backbone interact. energy: -0.001 local terms energy: -167.163384 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -50.371 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: 42 Temperature: 1.000000 Total energy: -571.703093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.703093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.836683 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.936 local terms energy: -155.294195 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -42.246 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: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -536.681592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.681592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.047358 (E_RNA) where: Base-Base interactions energy: -399.160 where: short stacking energy: -143.773 Base-Backbone interact. energy: 0.309 local terms energy: -138.196980 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -541.485909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.485909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.543026 (E_RNA) where: Base-Base interactions energy: -395.263 where: short stacking energy: -147.638 Base-Backbone interact. energy: -1.688 local terms energy: -146.592528 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -39.710 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: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -499.912583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.912583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.133561 (E_RNA) where: Base-Base interactions energy: -373.913 where: short stacking energy: -137.180 Base-Backbone interact. energy: -0.728 local terms energy: -128.492294 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -32.045 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -487.097896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.097896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.326493 (E_RNA) where: Base-Base interactions energy: -357.738 where: short stacking energy: -126.581 Base-Backbone interact. energy: -1.159 local terms energy: -132.430033 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -477.330700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.330700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.225729 (E_RNA) where: Base-Base interactions energy: -358.687 where: short stacking energy: -132.802 Base-Backbone interact. energy: 2.788 local terms energy: -128.326968 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 6.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -492.292241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.292241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.277135 (E_RNA) where: Base-Base interactions energy: -371.496 where: short stacking energy: -131.271 Base-Backbone interact. energy: -2.390 local terms energy: -120.391141 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -440.801836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.801836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.082252 (E_RNA) where: Base-Base interactions energy: -328.883 where: short stacking energy: -118.066 Base-Backbone interact. energy: -0.404 local terms energy: -117.795345 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 6.280 (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: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -562.300249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.795964 (E_RNA) where: Base-Base interactions energy: -413.543 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.481 local terms energy: -148.772132 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -605.490539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.490539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.853201 (E_RNA) where: Base-Base interactions energy: -443.815 where: short stacking energy: -169.377 Base-Backbone interact. energy: -0.001 local terms energy: -162.037615 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -578.372945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.372945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.520512 (E_RNA) where: Base-Base interactions energy: -425.408 where: short stacking energy: -154.851 Base-Backbone interact. energy: -1.417 local terms energy: -151.695363 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -536.836525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.836525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.611529 (E_RNA) where: Base-Base interactions energy: -388.517 where: short stacking energy: -134.606 Base-Backbone interact. energy: 0.657 local terms energy: -150.752364 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -38.587 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: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -533.807792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.807792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.872505 (E_RNA) where: Base-Base interactions energy: -399.750 where: short stacking energy: -147.386 Base-Backbone interact. energy: -0.023 local terms energy: -135.099378 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -41.343 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: 43 Temperature: 1.150000 Total energy: -494.659150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.659150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.276277 (E_RNA) where: Base-Base interactions energy: -365.893 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.314 local terms energy: -133.069806 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -487.153583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.153583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.744523 (E_RNA) where: Base-Base interactions energy: -359.472 where: short stacking energy: -128.035 Base-Backbone interact. energy: -1.678 local terms energy: -128.595098 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -34.461 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: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -481.823609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.823609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.804298 (E_RNA) where: Base-Base interactions energy: -361.616 where: short stacking energy: -135.585 Base-Backbone interact. energy: 0.738 local terms energy: -129.926430 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -36.356 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: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -471.696565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.696565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.324671 (E_RNA) where: Base-Base interactions energy: -349.915 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.757 local terms energy: -123.652371 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -451.264353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.264353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.128811 (E_RNA) where: Base-Base interactions energy: -334.588 where: short stacking energy: -112.554 Base-Backbone interact. energy: 0.478 local terms energy: -121.018567 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 3.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -604.920029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.920029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.123348 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.007 local terms energy: -163.304959 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -554.528083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.528083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.397318 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -151.268 Base-Backbone interact. energy: 2.175 local terms energy: -153.589923 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 1.869 (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: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -564.788628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.788628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.157420 (E_RNA) where: Base-Base interactions energy: -420.470 where: short stacking energy: -150.559 Base-Backbone interact. energy: 0.541 local terms energy: -145.227850 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -531.188708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.188708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.692433 (E_RNA) where: Base-Base interactions energy: -392.435 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.300 local terms energy: -143.957193 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 5.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -537.926520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.926520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.031168 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -138.322 Base-Backbone interact. energy: -0.328 local terms energy: -134.085367 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -37.619 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -496.068951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.068951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.563713 (E_RNA) where: Base-Base interactions energy: -363.565 where: short stacking energy: -139.577 Base-Backbone interact. energy: -1.122 local terms energy: -135.876733 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -25.900 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -489.944439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.944439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.334650 (E_RNA) where: Base-Base interactions energy: -364.927 where: short stacking energy: -131.662 Base-Backbone interact. energy: 0.092 local terms energy: -127.499818 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -30.390 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: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -476.054502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.054502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.796433 (E_RNA) where: Base-Base interactions energy: -363.341 where: short stacking energy: -130.591 Base-Backbone interact. energy: -0.650 local terms energy: -119.805417 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 7.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -472.992207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.992207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.283816 (E_RNA) where: Base-Base interactions energy: -356.869 where: short stacking energy: -125.865 Base-Backbone interact. energy: 4.403 local terms energy: -124.818227 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -490.397447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.397447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.606444 (E_RNA) where: Base-Base interactions energy: -361.460 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.158 local terms energy: -131.987789 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -601.669129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.669129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.253773 (E_RNA) where: Base-Base interactions energy: -444.289 where: short stacking energy: -171.675 Base-Backbone interact. energy: -0.000 local terms energy: -157.964050 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -48.460 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: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -572.010158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.010158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.521583 (E_RNA) where: Base-Base interactions energy: -422.651 where: short stacking energy: -154.839 Base-Backbone interact. energy: -1.069 local terms energy: -148.801983 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -41.378 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -558.080680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.080680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.110852 (E_RNA) where: Base-Base interactions energy: -416.591 where: short stacking energy: -149.251 Base-Backbone interact. energy: -0.393 local terms energy: -141.126726 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -546.912902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.912902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.271761 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -153.944 Base-Backbone interact. energy: -0.077 local terms energy: -135.811022 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 4.359 (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: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -532.757334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.757334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.412265 (E_RNA) where: Base-Base interactions energy: -403.421 where: short stacking energy: -146.775 Base-Backbone interact. energy: -0.348 local terms energy: -129.643526 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -502.000974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.000974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.789005 (E_RNA) where: Base-Base interactions energy: -377.863 where: short stacking energy: -142.753 Base-Backbone interact. energy: 0.645 local terms energy: -126.570869 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -35.656 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: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -488.337552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.337552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.449790 (E_RNA) where: Base-Base interactions energy: -363.422 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.693 local terms energy: -132.335298 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -455.450440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.450440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.980806 (E_RNA) where: Base-Base interactions energy: -333.078 where: short stacking energy: -110.279 Base-Backbone interact. energy: 0.719 local terms energy: -125.622032 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -463.711897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.711897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.740877 (E_RNA) where: Base-Base interactions energy: -354.121 where: short stacking energy: -134.946 Base-Backbone interact. energy: -0.874 local terms energy: -121.745861 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 13.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -488.956206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.956206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.388368 (E_RNA) where: Base-Base interactions energy: -358.990 where: short stacking energy: -131.596 Base-Backbone interact. energy: -0.302 local terms energy: -132.096390 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -39.968 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -610.451013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.451013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.771622 (E_RNA) where: Base-Base interactions energy: -446.126 where: short stacking energy: -172.573 Base-Backbone interact. energy: -0.212 local terms energy: -164.434227 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -49.858 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -575.848755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.848755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.164759 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -156.343 Base-Backbone interact. energy: 0.893 local terms energy: -157.394306 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -564.093705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.879503 (E_RNA) where: Base-Base interactions energy: -413.423 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.778 local terms energy: -151.678377 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -41.405 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: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -546.948308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.948308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.797380 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -144.880 Base-Backbone interact. energy: 0.329 local terms energy: -141.239706 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -527.737991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.737991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.781363 (E_RNA) where: Base-Base interactions energy: -406.332 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.182 local terms energy: -122.267398 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -36.510 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: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -506.151046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.247976 (E_RNA) where: Base-Base interactions energy: -389.371 where: short stacking energy: -139.668 Base-Backbone interact. energy: -0.725 local terms energy: -119.152063 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -488.078231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.078231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.351600 (E_RNA) where: Base-Base interactions energy: -355.400 where: short stacking energy: -132.706 Base-Backbone interact. energy: -1.700 local terms energy: -139.251909 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -39.526 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: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -460.760019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.760019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.023027 (E_RNA) where: Base-Base interactions energy: -341.580 where: short stacking energy: -128.166 Base-Backbone interact. energy: -0.313 local terms energy: -122.130915 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -497.688204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.688204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.694372 (E_RNA) where: Base-Base interactions energy: -363.378 where: short stacking energy: -135.830 Base-Backbone interact. energy: 0.192 local terms energy: -137.508401 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -38.642 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: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -460.896869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.896869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.052868 (E_RNA) where: Base-Base interactions energy: -344.398 where: short stacking energy: -129.283 Base-Backbone interact. energy: 0.590 local terms energy: -133.244538 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 16.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -609.221605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.221605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.387356 (E_RNA) where: Base-Base interactions energy: -444.186 where: short stacking energy: -166.992 Base-Backbone interact. energy: -0.000 local terms energy: -165.201418 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -555.376303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.376303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.136850 (E_RNA) where: Base-Base interactions energy: -417.510 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.533 local terms energy: -138.093098 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -568.596012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.596012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.968180 (E_RNA) where: Base-Base interactions energy: -418.138 where: short stacking energy: -148.815 Base-Backbone interact. energy: -1.104 local terms energy: -149.725471 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -554.812798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.812798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.555080 (E_RNA) where: Base-Base interactions energy: -417.292 where: short stacking energy: -151.068 Base-Backbone interact. energy: 1.544 local terms energy: -139.806480 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -40.120 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -528.484391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.484391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.930537 (E_RNA) where: Base-Base interactions energy: -394.737 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.033 local terms energy: -135.161142 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -506.934064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.934064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.040362 (E_RNA) where: Base-Base interactions energy: -384.792 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.401 local terms energy: -122.847300 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -37.090 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: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -495.306635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.306635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.039700 (E_RNA) where: Base-Base interactions energy: -363.976 where: short stacking energy: -139.039 Base-Backbone interact. energy: 0.382 local terms energy: -142.446441 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -39.367 Dist. restrs. and SS energy: 10.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -502.479953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.479953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.279830 (E_RNA) where: Base-Base interactions energy: -372.386 where: short stacking energy: -133.979 Base-Backbone interact. energy: -0.080 local terms energy: -133.814246 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -442.892391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.892391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.691732 (E_RNA) where: Base-Base interactions energy: -322.507 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.096 local terms energy: -122.088682 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -31.234 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: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -467.199549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.199549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.421050 (E_RNA) where: Base-Base interactions energy: -351.252 where: short stacking energy: -130.669 Base-Backbone interact. energy: -0.982 local terms energy: -126.186908 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 11.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -605.370842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.370842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.570657 (E_RNA) where: Base-Base interactions energy: -444.379 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.211 local terms energy: -160.980618 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -556.582522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.582522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.307206 (E_RNA) where: Base-Base interactions energy: -414.088 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.031 local terms energy: -143.188136 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -552.963157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.963157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.237445 (E_RNA) where: Base-Base interactions energy: -405.805 where: short stacking energy: -150.111 Base-Backbone interact. energy: 0.476 local terms energy: -150.908596 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -569.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.665772 (E_RNA) where: Base-Base interactions energy: -425.989 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.371 local terms energy: -143.305409 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -42.213 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -527.299927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.299927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.962513 (E_RNA) where: Base-Base interactions energy: -395.709 where: short stacking energy: -138.783 Base-Backbone interact. energy: 2.923 local terms energy: -135.176429 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -540.274536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.256417 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.455 local terms energy: -136.538430 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -37.973 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: 8 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -510.071207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.071207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.064663 (E_RNA) where: Base-Base interactions energy: -376.975 where: short stacking energy: -136.562 Base-Backbone interact. energy: 1.290 local terms energy: -135.379579 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -496.699159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.699159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.913956 (E_RNA) where: Base-Base interactions energy: -373.240 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.947 local terms energy: -125.726567 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -442.107920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.107920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.672920 (E_RNA) where: Base-Base interactions energy: -322.545 where: short stacking energy: -122.458 Base-Backbone interact. energy: -0.685 local terms energy: -123.442497 where: bonds (distance) C4'-P energy: -31.729 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -467.627329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.627329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.613268 (E_RNA) where: Base-Base interactions energy: -348.597 where: short stacking energy: -133.268 Base-Backbone interact. energy: -0.267 local terms energy: -126.750176 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 7.986 (S_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: 49 Temperature: 0.900000 Total energy: -610.296583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.296583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.379039 (E_RNA) where: Base-Base interactions energy: -447.740 where: short stacking energy: -171.960 Base-Backbone interact. energy: -0.280 local terms energy: -162.359631 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -51.742 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -568.985238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.985238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.532407 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -152.455 Base-Backbone interact. energy: 0.596 local terms energy: -153.243491 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -552.405242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.405242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.960114 (E_RNA) where: Base-Base interactions energy: -401.888 where: short stacking energy: -147.286 Base-Backbone interact. energy: -1.106 local terms energy: -151.966097 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -41.766 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -571.939053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.939053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.278572 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -157.247 Base-Backbone interact. energy: 0.585 local terms energy: -148.678442 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -513.179223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.179223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.563949 (E_RNA) where: Base-Base interactions energy: -373.050 where: short stacking energy: -139.648 Base-Backbone interact. energy: -1.351 local terms energy: -141.163147 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -37.421 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: 6, replica: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -517.611399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.611399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.364092 (E_RNA) where: Base-Base interactions energy: -383.538 where: short stacking energy: -142.470 Base-Backbone interact. energy: 0.345 local terms energy: -135.170994 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -37.453 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: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -525.182363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.182363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.660587 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.366 local terms energy: -140.906088 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -38.590 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -489.882437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.882437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.586923 (E_RNA) where: Base-Base interactions energy: -365.243 where: short stacking energy: -134.237 Base-Backbone interact. energy: -1.069 local terms energy: -129.275026 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -24.671 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -461.292309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.292309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.917880 (E_RNA) where: Base-Base interactions energy: -361.184 where: short stacking energy: -136.556 Base-Backbone interact. energy: 5.475 local terms energy: -108.208862 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 2.626 (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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -479.184873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.184873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.474589 (E_RNA) where: Base-Base interactions energy: -360.793 where: short stacking energy: -138.918 Base-Backbone interact. energy: 1.281 local terms energy: -126.963181 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -584.235548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.235548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.408014 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -156.724 Base-Backbone interact. energy: -0.275 local terms energy: -152.948453 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -41.295 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: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -597.708331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.708331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.116922 (E_RNA) where: Base-Base interactions energy: -435.939 where: short stacking energy: -167.571 Base-Backbone interact. energy: -0.003 local terms energy: -162.174631 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -567.303034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.303034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759102 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.734 local terms energy: -147.024867 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -42.462 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: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -550.786656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.786656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.518060 (E_RNA) where: Base-Base interactions energy: -404.586 where: short stacking energy: -143.927 Base-Backbone interact. energy: -0.847 local terms energy: -147.085459 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -40.260 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -531.542981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.542981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.853258 (E_RNA) where: Base-Base interactions energy: -394.091 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.301 local terms energy: -138.460627 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -39.616 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: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -518.618420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.618420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.614503 (E_RNA) where: Base-Base interactions energy: -379.414 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.688 local terms energy: -141.512123 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -34.180 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -495.124030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.124030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.218494 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -139.567 Base-Backbone interact. energy: 2.026 local terms energy: -131.244197 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 5.094 (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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -507.211407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.211407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.993873 (E_RNA) where: Base-Base interactions energy: -383.321 where: short stacking energy: -143.728 Base-Backbone interact. energy: 0.064 local terms energy: -126.737412 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -467.409612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.409612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.424436 (E_RNA) where: Base-Base interactions energy: -347.687 where: short stacking energy: -131.011 Base-Backbone interact. energy: -2.549 local terms energy: -124.187724 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -15.132 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -34.147 Dist. restrs. and SS energy: 7.015 (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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -456.709424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.709424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.402426 (E_RNA) where: Base-Base interactions energy: -356.633 where: short stacking energy: -130.240 Base-Backbone interact. energy: -0.352 local terms energy: -102.417014 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -9.805 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -31.193 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: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -592.631306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.631306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.819960 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -159.441 Base-Backbone interact. energy: 0.903 local terms energy: -163.062790 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -42.530 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: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -601.340267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.340267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.672262 (E_RNA) where: Base-Base interactions energy: -438.616 where: short stacking energy: -163.783 Base-Backbone interact. energy: -0.000 local terms energy: -163.056066 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -563.477905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.477905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823629 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -152.639 Base-Backbone interact. energy: -0.561 local terms energy: -163.676563 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -555.522565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.522565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.957703 (E_RNA) where: Base-Base interactions energy: -420.499 where: short stacking energy: -146.949 Base-Backbone interact. energy: 3.882 local terms energy: -139.341209 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -38.026 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: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -553.474922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.474922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.888256 (E_RNA) where: Base-Base interactions energy: -407.520 where: short stacking energy: -147.107 Base-Backbone interact. energy: -1.193 local terms energy: -145.175222 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -520.245036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.245036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.076144 (E_RNA) where: Base-Base interactions energy: -387.027 where: short stacking energy: -134.695 Base-Backbone interact. energy: -0.111 local terms energy: -133.938181 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -38.428 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -500.799207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.799207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.335346 (E_RNA) where: Base-Base interactions energy: -378.581 where: short stacking energy: -141.512 Base-Backbone interact. energy: -1.383 local terms energy: -125.371417 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 4.536 (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: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -500.937703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.937703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.801282 (E_RNA) where: Base-Base interactions energy: -379.631 where: short stacking energy: -141.741 Base-Backbone interact. energy: 0.537 local terms energy: -123.706617 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -458.615664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.615664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.189183 (E_RNA) where: Base-Base interactions energy: -337.296 where: short stacking energy: -127.881 Base-Backbone interact. energy: -1.005 local terms energy: -127.888502 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -469.406280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.406280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.895169 (E_RNA) where: Base-Base interactions energy: -346.817 where: short stacking energy: -126.613 Base-Backbone interact. energy: -0.737 local terms energy: -127.340512 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -580.177166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.177166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.814174 (E_RNA) where: Base-Base interactions energy: -430.511 where: short stacking energy: -157.052 Base-Backbone interact. energy: 1.888 local terms energy: -152.191586 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -40.854 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -601.480528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.480528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.651954 (E_RNA) where: Base-Base interactions energy: -441.943 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.000 local terms energy: -159.709054 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -545.186518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.186518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.857887 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -142.194 Base-Backbone interact. energy: -0.911 local terms energy: -149.918106 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -566.195698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.195698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.588955 (E_RNA) where: Base-Base interactions energy: -410.716 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.356 local terms energy: -155.516370 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -40.281 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: 52 Temperature: 1.100000 Total energy: -556.082628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.082628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.600268 (E_RNA) where: Base-Base interactions energy: -416.447 where: short stacking energy: -150.656 Base-Backbone interact. energy: 1.333 local terms energy: -141.485517 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -518.435980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.435980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.935696 (E_RNA) where: Base-Base interactions energy: -376.688 where: short stacking energy: -142.590 Base-Backbone interact. energy: 5.250 local terms energy: -149.497404 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -495.346320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.346320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.615828 (E_RNA) where: Base-Base interactions energy: -371.173 where: short stacking energy: -134.663 Base-Backbone interact. energy: -1.136 local terms energy: -127.306121 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -529.034918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.034918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.502562 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -140.057 Base-Backbone interact. energy: 0.569 local terms energy: -146.423439 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -39.719 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -493.111552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.111552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.056215 (E_RNA) where: Base-Base interactions energy: -363.397 where: short stacking energy: -141.714 Base-Backbone interact. energy: -0.496 local terms energy: -132.163519 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 2.945 (S_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: 52 Temperature: 1.350000 Total energy: -471.133612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.133612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.958635 (E_RNA) where: Base-Base interactions energy: -349.117 where: short stacking energy: -130.515 Base-Backbone interact. energy: -0.612 local terms energy: -126.588357 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -594.559755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.559755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.912825 (E_RNA) where: Base-Base interactions energy: -434.797 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.766 local terms energy: -159.350381 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -35.377 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -43.811 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -601.256573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.256573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.611993 (E_RNA) where: Base-Base interactions energy: -437.270 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.000 local terms energy: -164.341338 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -564.816568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.816568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.313786 (E_RNA) where: Base-Base interactions energy: -413.248 where: short stacking energy: -150.782 Base-Backbone interact. energy: -0.427 local terms energy: -151.638582 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -37.409 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: 53 Temperature: 1.050000 Total energy: -568.718377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.718377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.550522 (E_RNA) where: Base-Base interactions energy: -418.060 where: short stacking energy: -152.601 Base-Backbone interact. energy: 1.654 local terms energy: -153.144628 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -42.455 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: 5, replica: 10 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -537.238996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.238996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.136017 (E_RNA) where: Base-Base interactions energy: -391.118 where: short stacking energy: -142.074 Base-Backbone interact. energy: -2.042 local terms energy: -146.976375 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -518.464868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.464868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.659981 (E_RNA) where: Base-Base interactions energy: -371.570 where: short stacking energy: -140.587 Base-Backbone interact. energy: 1.400 local terms energy: -152.490120 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 4.195 (S_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: 53 Temperature: 1.200000 Total energy: -502.314283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.314283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569066 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -136.752 Base-Backbone interact. energy: -1.527 local terms energy: -130.115389 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 6.255 (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: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -521.773375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.773375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.821762 (E_RNA) where: Base-Base interactions energy: -396.638 where: short stacking energy: -143.444 Base-Backbone interact. energy: -0.301 local terms energy: -125.882842 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -39.800 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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -501.242420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.242420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.003197 (E_RNA) where: Base-Base interactions energy: -379.971 where: short stacking energy: -140.824 Base-Backbone interact. energy: 3.462 local terms energy: -125.494823 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -37.016 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: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -504.324276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.324276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.453913 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -132.490 Base-Backbone interact. energy: -0.047 local terms energy: -128.566637 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -43.845 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: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -609.594873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.594873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.983179 (E_RNA) where: Base-Base interactions energy: -442.506 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.631 local terms energy: -166.846829 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -52.538 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -582.222517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.222517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.901062 (E_RNA) where: Base-Base interactions energy: -431.194 where: short stacking energy: -159.423 Base-Backbone interact. energy: -1.053 local terms energy: -150.653940 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -40.270 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: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -556.656463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.656463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.600126 (E_RNA) where: Base-Base interactions energy: -413.309 where: short stacking energy: -153.260 Base-Backbone interact. energy: 0.440 local terms energy: -144.731598 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -41.204 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: 4, replica: 4 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -549.645416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.645416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.306022 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -152.196 Base-Backbone interact. energy: 2.221 local terms energy: -138.732263 where: bonds (distance) C4'-P energy: -29.039 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -546.322803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.322803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.447651 (E_RNA) where: Base-Base interactions energy: -395.293 where: short stacking energy: -144.239 Base-Backbone interact. energy: 2.587 local terms energy: -155.741578 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -32.772 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -535.090603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.090603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.551181 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.934 local terms energy: -126.111584 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -499.494301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.494301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.014321 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -135.751 Base-Backbone interact. energy: -0.897 local terms energy: -130.719872 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -507.415264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.415264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.096044 (E_RNA) where: Base-Base interactions energy: -377.089 where: short stacking energy: -135.030 Base-Backbone interact. energy: -1.429 local terms energy: -131.578346 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 2.681 (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: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -523.012109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.012109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.010555 (E_RNA) where: Base-Base interactions energy: -401.527 where: short stacking energy: -158.759 Base-Backbone interact. energy: 0.684 local terms energy: -123.167498 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -45.942 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: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -487.193122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.193122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.846311 (E_RNA) where: Base-Base interactions energy: -354.924 where: short stacking energy: -124.491 Base-Backbone interact. energy: 1.189 local terms energy: -139.111262 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -36.858 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: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -612.754292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.754292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.861557 (E_RNA) where: Base-Base interactions energy: -451.881 where: short stacking energy: -171.182 Base-Backbone interact. energy: -0.537 local terms energy: -160.443172 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.766 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -576.302932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.302932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606162 (E_RNA) where: Base-Base interactions energy: -425.547 where: short stacking energy: -152.634 Base-Backbone interact. energy: -1.092 local terms energy: -149.967286 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -44.624 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: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -566.361587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.361587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.751503 (E_RNA) where: Base-Base interactions energy: -422.663 where: short stacking energy: -160.183 Base-Backbone interact. energy: 1.431 local terms energy: -145.519698 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -554.465588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.465588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.083158 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -149.605 Base-Backbone interact. energy: 0.830 local terms energy: -142.656453 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -39.595 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -544.975303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.975303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130361 (E_RNA) where: Base-Base interactions energy: -414.804 where: short stacking energy: -154.669 Base-Backbone interact. energy: -0.150 local terms energy: -130.176429 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -536.011743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.011743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.709897 (E_RNA) where: Base-Base interactions energy: -405.560 where: short stacking energy: -142.148 Base-Backbone interact. energy: -1.422 local terms energy: -129.728395 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -497.748385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.748385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.453446 (E_RNA) where: Base-Base interactions energy: -369.468 where: short stacking energy: -138.394 Base-Backbone interact. energy: 0.339 local terms energy: -132.324306 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -41.082 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -529.635164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.635164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.986399 (E_RNA) where: Base-Base interactions energy: -408.306 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.126 local terms energy: -122.592340 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -45.551 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -508.194110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.194110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.041285 (E_RNA) where: Base-Base interactions energy: -393.737 where: short stacking energy: -146.641 Base-Backbone interact. energy: -1.235 local terms energy: -117.068785 where: bonds (distance) C4'-P energy: -14.560 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -491.750401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.750401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.285719 (E_RNA) where: Base-Base interactions energy: -363.859 where: short stacking energy: -133.911 Base-Backbone interact. energy: -0.300 local terms energy: -129.127259 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -586.524527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.524527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.870647 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -157.332 Base-Backbone interact. energy: 0.718 local terms energy: -156.626222 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -42.099 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: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -590.937239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.937239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.231499 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.003 local terms energy: -160.744325 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -564.928169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.928169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.394572 (E_RNA) where: Base-Base interactions energy: -413.323 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.459 local terms energy: -151.612144 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -576.442171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.442171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.896559 (E_RNA) where: Base-Base interactions energy: -426.931 where: short stacking energy: -158.340 Base-Backbone interact. energy: 0.402 local terms energy: -150.367280 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -546.702521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.664995 (E_RNA) where: Base-Base interactions energy: -400.704 where: short stacking energy: -149.805 Base-Backbone interact. energy: -0.254 local terms energy: -146.706673 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -42.182 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: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -544.785315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.785315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.429041 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.525 local terms energy: -146.449350 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -40.369 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -552.145381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.145381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.244648 (E_RNA) where: Base-Base interactions energy: -414.546 where: short stacking energy: -154.506 Base-Backbone interact. energy: -0.000 local terms energy: -137.698379 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -46.767 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -487.309893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.309893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.033146 (E_RNA) where: Base-Base interactions energy: -365.040 where: short stacking energy: -137.921 Base-Backbone interact. energy: 1.255 local terms energy: -127.247532 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -499.179934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.179934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.054327 (E_RNA) where: Base-Base interactions energy: -364.583 where: short stacking energy: -138.345 Base-Backbone interact. energy: -2.261 local terms energy: -135.209787 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -506.792151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.792151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.067475 (E_RNA) where: Base-Base interactions energy: -392.414 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.310 local terms energy: -115.342672 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -591.175504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.175504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.524224 (E_RNA) where: Base-Base interactions energy: -437.767 where: short stacking energy: -158.886 Base-Backbone interact. energy: 1.032 local terms energy: -154.789344 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -39.648 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: 57 Temperature: 0.950000 Total energy: -573.738070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.738070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038345 (E_RNA) where: Base-Base interactions energy: -424.516 where: short stacking energy: -154.400 Base-Backbone interact. energy: -0.363 local terms energy: -149.159875 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -38.964 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: 57 Temperature: 1.000000 Total energy: -603.631324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.631324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.826032 (E_RNA) where: Base-Base interactions energy: -443.098 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.001 local terms energy: -160.727361 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -537.810720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.810720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.849999 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -147.208 Base-Backbone interact. energy: -1.049 local terms energy: -139.387673 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 3.039 (S_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: 57 Temperature: 1.100000 Total energy: -557.425329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.425329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.936705 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -141.064 Base-Backbone interact. energy: 1.626 local terms energy: -150.118745 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -41.177 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: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -578.271956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.271956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.602882 (E_RNA) where: Base-Base interactions energy: -424.807 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.003 local terms energy: -153.792340 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -50.554 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: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -537.635791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.635791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.505895 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -143.357 Base-Backbone interact. energy: -0.226 local terms energy: -131.383765 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -507.321141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.321141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.100562 (E_RNA) where: Base-Base interactions energy: -376.493 where: short stacking energy: -136.988 Base-Backbone interact. energy: 0.060 local terms energy: -133.666747 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -485.760087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.760087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.787483 (E_RNA) where: Base-Base interactions energy: -364.111 where: short stacking energy: -132.502 Base-Backbone interact. energy: -1.378 local terms energy: -124.298985 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -480.770696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.770696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.309221 (E_RNA) where: Base-Base interactions energy: -366.447 where: short stacking energy: -139.923 Base-Backbone interact. energy: 1.286 local terms energy: -119.148075 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -588.709781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.709781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.151705 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.711 local terms energy: -147.099786 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -42.488 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -572.796584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.796584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.945860 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -151.475 Base-Backbone interact. energy: 1.713 local terms energy: -151.310381 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -603.730904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.730904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.827941 (E_RNA) where: Base-Base interactions energy: -442.306 where: short stacking energy: -169.040 Base-Backbone interact. energy: -0.042 local terms energy: -161.479916 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -541.207979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.207979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.455025 (E_RNA) where: Base-Base interactions energy: -401.950 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.543 local terms energy: -139.961810 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -37.903 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -578.636272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.926304 (E_RNA) where: Base-Base interactions energy: -428.525 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.074 local terms energy: -150.328254 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -51.237 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: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -539.691223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.691223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.580465 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -145.935 Base-Backbone interact. energy: -0.409 local terms energy: -143.679615 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -517.235780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.235780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.489313 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.838 local terms energy: -131.651507 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -513.285557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.285557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.212387 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -138.868 Base-Backbone interact. energy: -1.078 local terms energy: -119.739220 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -34.247 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -487.160309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.160309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.506219 (E_RNA) where: Base-Base interactions energy: -356.532 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.754 local terms energy: -136.219476 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -40.072 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -483.490998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.490998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.459342 (E_RNA) where: Base-Base interactions energy: -366.958 where: short stacking energy: -129.693 Base-Backbone interact. energy: 3.948 local terms energy: -123.449614 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -38.256 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -585.618921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.618921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.116563 (E_RNA) where: Base-Base interactions energy: -429.756 where: short stacking energy: -155.489 Base-Backbone interact. energy: 0.901 local terms energy: -157.261909 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -608.925000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.925000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.134607 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -171.619 Base-Backbone interact. energy: -0.042 local terms energy: -168.588854 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -52.013 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -575.464744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.464744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903045 (E_RNA) where: Base-Base interactions energy: -428.798 where: short stacking energy: -152.296 Base-Backbone interact. energy: -1.931 local terms energy: -145.174546 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -37.666 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: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -585.874436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.874436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033684 (E_RNA) where: Base-Base interactions energy: -441.651 where: short stacking energy: -165.428 Base-Backbone interact. energy: -0.002 local terms energy: -144.381284 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -50.796 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: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -526.677795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.677795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.580021 (E_RNA) where: Base-Base interactions energy: -390.813 where: short stacking energy: -138.187 Base-Backbone interact. energy: 1.749 local terms energy: -139.515608 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -532.589612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.589612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.191265 (E_RNA) where: Base-Base interactions energy: -399.461 where: short stacking energy: -141.582 Base-Backbone interact. energy: 0.035 local terms energy: -133.765205 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -37.337 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -521.192449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.192449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.798983 (E_RNA) where: Base-Base interactions energy: -401.548 where: short stacking energy: -144.387 Base-Backbone interact. energy: -1.301 local terms energy: -118.949927 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -492.497568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.497568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.008420 (E_RNA) where: Base-Base interactions energy: -373.775 where: short stacking energy: -140.900 Base-Backbone interact. energy: -0.526 local terms energy: -123.707980 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 5.511 (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: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -510.404594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.404594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.658939 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -142.027 Base-Backbone interact. energy: -0.025 local terms energy: -132.014149 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -481.509138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.509138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.389076 (E_RNA) where: Base-Base interactions energy: -356.126 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.666 local terms energy: -126.597383 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -36.476 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -616.403688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.403688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.612307 (E_RNA) where: Base-Base interactions energy: -446.282 where: short stacking energy: -171.047 Base-Backbone interact. energy: -0.000 local terms energy: -170.330270 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -53.871 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: 60 Temperature: 0.950000 Total energy: -586.556211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.556211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.489826 (E_RNA) where: Base-Base interactions energy: -432.911 where: short stacking energy: -161.763 Base-Backbone interact. energy: 2.077 local terms energy: -156.655933 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -44.803 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: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -591.894738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.894738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.066049 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -167.050 Base-Backbone interact. energy: -0.007 local terms energy: -155.548091 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -552.935799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.935799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.533486 (E_RNA) where: Base-Base interactions energy: -416.920 where: short stacking energy: -155.245 Base-Backbone interact. energy: 1.219 local terms energy: -137.833029 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -36.547 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -532.550512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.550512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.184632 (E_RNA) where: Base-Base interactions energy: -390.895 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.194 local terms energy: -142.095390 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -32.774 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: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -537.208743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.208743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.435841 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -146.017 Base-Backbone interact. energy: -1.481 local terms energy: -142.830948 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -38.600 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -535.446466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.446466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.843626 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -148.842 Base-Backbone interact. energy: -0.531 local terms energy: -134.349511 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -41.802 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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -487.300524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.300524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.661921 (E_RNA) where: Base-Base interactions energy: -357.526 where: short stacking energy: -134.671 Base-Backbone interact. energy: 0.806 local terms energy: -135.941918 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 5.361 (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: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -507.511588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.511588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.096575 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -142.185 Base-Backbone interact. energy: -0.027 local terms energy: -126.679228 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 3.585 (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: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -486.619802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.619802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.306182 (E_RNA) where: Base-Base interactions energy: -358.166 where: short stacking energy: -132.095 Base-Backbone interact. energy: 1.089 local terms energy: -133.229057 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -36.973 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: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -605.526597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.526597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.732481 (E_RNA) where: Base-Base interactions energy: -450.815 where: short stacking energy: -173.515 Base-Backbone interact. energy: 0.653 local terms energy: -155.569970 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -573.578116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.358444 (E_RNA) where: Base-Base interactions energy: -421.231 where: short stacking energy: -155.663 Base-Backbone interact. energy: -1.995 local terms energy: -151.132278 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -591.224079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.224079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.275754 (E_RNA) where: Base-Base interactions energy: -434.572 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.578 local terms energy: -156.125973 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -569.182159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.182159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.963758 (E_RNA) where: Base-Base interactions energy: -423.936 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.239 local terms energy: -145.788693 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -40.186 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: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -510.547356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.547356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.706938 (E_RNA) where: Base-Base interactions energy: -377.345 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.446 local terms energy: -134.915764 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -35.597 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -540.479546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.479546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.048170 (E_RNA) where: Base-Base interactions energy: -401.049 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.761 local terms energy: -139.237430 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -38.091 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -529.086857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.086857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.423785 (E_RNA) where: Base-Base interactions energy: -401.361 where: short stacking energy: -141.193 Base-Backbone interact. energy: -1.056 local terms energy: -128.007582 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -513.450208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.450208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.497040 (E_RNA) where: Base-Base interactions energy: -383.510 where: short stacking energy: -142.366 Base-Backbone interact. energy: -2.188 local terms energy: -128.798699 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -37.727 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: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -471.530522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.530522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222007 (E_RNA) where: Base-Base interactions energy: -358.655 where: short stacking energy: -128.094 Base-Backbone interact. energy: -0.928 local terms energy: -121.638377 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 9.691 (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: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -474.644840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.644840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.818911 (E_RNA) where: Base-Base interactions energy: -348.108 where: short stacking energy: -128.070 Base-Backbone interact. energy: -0.215 local terms energy: -127.496156 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -36.947 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: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -606.768355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.768355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.917060 (E_RNA) where: Base-Base interactions energy: -439.145 where: short stacking energy: -167.814 Base-Backbone interact. energy: -0.002 local terms energy: -167.770282 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -52.102 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -577.561130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.878022 (E_RNA) where: Base-Base interactions energy: -417.880 where: short stacking energy: -154.249 Base-Backbone interact. energy: -0.133 local terms energy: -159.864172 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -570.934585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.934585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.965416 (E_RNA) where: Base-Base interactions energy: -420.666 where: short stacking energy: -155.978 Base-Backbone interact. energy: 0.377 local terms energy: -151.675777 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -38.167 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -586.337248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.337248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.760051 (E_RNA) where: Base-Base interactions energy: -425.233 where: short stacking energy: -161.940 Base-Backbone interact. energy: -0.001 local terms energy: -161.525704 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -544.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.130841 (E_RNA) where: Base-Base interactions energy: -405.432 where: short stacking energy: -146.811 Base-Backbone interact. energy: 0.478 local terms energy: -141.176749 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -510.168928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.168928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.579834 (E_RNA) where: Base-Base interactions energy: -382.650 where: short stacking energy: -139.727 Base-Backbone interact. energy: 2.616 local terms energy: -131.545333 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -536.456084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.456084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.682456 (E_RNA) where: Base-Base interactions energy: -393.640 where: short stacking energy: -136.555 Base-Backbone interact. energy: -0.299 local terms energy: -142.743443 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -511.553079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.553079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.168333 (E_RNA) where: Base-Base interactions energy: -389.398 where: short stacking energy: -146.656 Base-Backbone interact. energy: -1.528 local terms energy: -122.241816 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -512.370110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.370110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.340757 (E_RNA) where: Base-Base interactions energy: -387.389 where: short stacking energy: -137.322 Base-Backbone interact. energy: -0.192 local terms energy: -126.759813 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -37.624 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -458.937823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.937823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.695129 (E_RNA) where: Base-Base interactions energy: -342.367 where: short stacking energy: -129.816 Base-Backbone interact. energy: -1.393 local terms energy: -122.934895 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -608.983929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.983929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.699797 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.000 local terms energy: -170.450856 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -576.319636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.319636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693365 (E_RNA) where: Base-Base interactions energy: -430.001 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.502 local terms energy: -146.189574 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -565.707709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.707709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.966544 (E_RNA) where: Base-Base interactions energy: -420.963 where: short stacking energy: -154.518 Base-Backbone interact. energy: 0.327 local terms energy: -145.330179 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -593.606115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.606115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.125656 (E_RNA) where: Base-Base interactions energy: -435.037 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.002 local terms energy: -159.445390 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -52.476 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -539.015402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.015402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.971131 (E_RNA) where: Base-Base interactions energy: -403.005 where: short stacking energy: -137.810 Base-Backbone interact. energy: -1.249 local terms energy: -135.716447 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -39.063 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -530.734720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.734720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.383084 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -147.290 Base-Backbone interact. energy: -1.208 local terms energy: -141.630268 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -41.710 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: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -512.626101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.626101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.199601 (E_RNA) where: Base-Base interactions energy: -385.671 where: short stacking energy: -139.233 Base-Backbone interact. energy: 2.344 local terms energy: -130.872264 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -36.871 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -518.072651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.072651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.113444 (E_RNA) where: Base-Base interactions energy: -396.152 where: short stacking energy: -143.715 Base-Backbone interact. energy: 1.020 local terms energy: -125.981142 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -471.619334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.619334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.174278 (E_RNA) where: Base-Base interactions energy: -363.722 where: short stacking energy: -127.777 Base-Backbone interact. energy: 0.192 local terms energy: -108.644301 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -34.777 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: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -458.315453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.315453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.582362 (E_RNA) where: Base-Base interactions energy: -346.707 where: short stacking energy: -129.252 Base-Backbone interact. energy: -1.102 local terms energy: -119.773307 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -40.291 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -609.034143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.034143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.278512 (E_RNA) where: Base-Base interactions energy: -444.101 where: short stacking energy: -166.577 Base-Backbone interact. energy: -0.005 local terms energy: -165.173168 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -48.899 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: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -575.191061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.191061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.130634 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -155.696 Base-Backbone interact. energy: 1.094 local terms energy: -157.095255 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -586.300428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.300428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.582051 (E_RNA) where: Base-Base interactions energy: -432.051 where: short stacking energy: -167.935 Base-Backbone interact. energy: -0.001 local terms energy: -154.915749 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -556.626374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.626374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.893826 (E_RNA) where: Base-Base interactions energy: -422.978 where: short stacking energy: -153.545 Base-Backbone interact. energy: 2.904 local terms energy: -136.819678 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -546.537010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.537010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373362 (E_RNA) where: Base-Base interactions energy: -402.755 where: short stacking energy: -142.052 Base-Backbone interact. energy: -0.912 local terms energy: -143.706508 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -39.867 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: 6, replica: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -546.855039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.855039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672433 (E_RNA) where: Base-Base interactions energy: -404.679 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.549 local terms energy: -143.444405 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 1.817 (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: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -519.454910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.454910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.113190 (E_RNA) where: Base-Base interactions energy: -382.839 where: short stacking energy: -139.875 Base-Backbone interact. energy: 1.109 local terms energy: -138.383024 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -518.951170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.951170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.068444 (E_RNA) where: Base-Base interactions energy: -395.567 where: short stacking energy: -139.765 Base-Backbone interact. energy: 0.044 local terms energy: -124.544934 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -478.980696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.980696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.848824 (E_RNA) where: Base-Base interactions energy: -355.444 where: short stacking energy: -137.121 Base-Backbone interact. energy: -0.885 local terms energy: -128.519837 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -509.946119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.946119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.768478 (E_RNA) where: Base-Base interactions energy: -394.865 where: short stacking energy: -145.855 Base-Backbone interact. energy: 4.777 local terms energy: -121.680246 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -615.278610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.278610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.392007 (E_RNA) where: Base-Base interactions energy: -449.802 where: short stacking energy: -170.104 Base-Backbone interact. energy: -0.004 local terms energy: -165.585991 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -599.821038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.821038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.971228 (E_RNA) where: Base-Base interactions energy: -442.031 where: short stacking energy: -168.217 Base-Backbone interact. energy: -0.003 local terms energy: -157.937207 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -51.546 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: 65 Temperature: 1.000000 Total energy: -561.447963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.447963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.078030 (E_RNA) where: Base-Base interactions energy: -410.584 where: short stacking energy: -153.675 Base-Backbone interact. energy: 0.251 local terms energy: -151.745736 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -40.472 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: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -561.299342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.299342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.569615 (E_RNA) where: Base-Base interactions energy: -413.803 where: short stacking energy: -154.730 Base-Backbone interact. energy: 0.369 local terms energy: -148.135385 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -39.460 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -544.468996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.468996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.976236 (E_RNA) where: Base-Base interactions energy: -400.335 where: short stacking energy: -146.153 Base-Backbone interact. energy: 2.305 local terms energy: -146.945799 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -39.357 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: 65 Temperature: 1.150000 Total energy: -540.894423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.894423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.206552 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -141.952 Base-Backbone interact. energy: -1.047 local terms energy: -143.584402 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -535.107961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.107961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.695411 (E_RNA) where: Base-Base interactions energy: -401.703 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.275 local terms energy: -133.716901 where: bonds (distance) C4'-P energy: -13.479 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -37.889 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: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -496.447038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.447038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.765177 (E_RNA) where: Base-Base interactions energy: -368.936 where: short stacking energy: -138.317 Base-Backbone interact. energy: -1.772 local terms energy: -127.056761 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -487.662864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.662864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.442857 (E_RNA) where: Base-Base interactions energy: -361.656 where: short stacking energy: -130.342 Base-Backbone interact. energy: -0.762 local terms energy: -132.025028 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -500.499097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.499097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.985520 (E_RNA) where: Base-Base interactions energy: -366.307 where: short stacking energy: -127.573 Base-Backbone interact. energy: -0.254 local terms energy: -135.424221 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -596.888042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.888042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179858 (E_RNA) where: Base-Base interactions energy: -430.877 where: short stacking energy: -168.864 Base-Backbone interact. energy: -0.043 local terms energy: -166.260143 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -605.695453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.695453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.142851 (E_RNA) where: Base-Base interactions energy: -438.921 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.297 local terms energy: -166.925186 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -565.161198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.161198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546810 (E_RNA) where: Base-Base interactions energy: -419.602 where: short stacking energy: -152.947 Base-Backbone interact. energy: -1.151 local terms energy: -144.793449 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -39.486 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: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -567.232643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.232643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.599091 (E_RNA) where: Base-Base interactions energy: -424.601 where: short stacking energy: -155.155 Base-Backbone interact. energy: 1.906 local terms energy: -144.904884 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -42.847 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -539.973574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.973574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475914 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -147.489 Base-Backbone interact. energy: -0.421 local terms energy: -134.516018 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -545.855947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.855947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.759390 (E_RNA) where: Base-Base interactions energy: -399.553 where: short stacking energy: -145.598 Base-Backbone interact. energy: -0.809 local terms energy: -146.397217 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -538.466418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.466418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.221780 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -143.894 Base-Backbone interact. energy: -0.778 local terms energy: -143.293531 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -37.518 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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -515.476170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.476170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.227669 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -140.490 Base-Backbone interact. energy: 2.801 local terms energy: -145.967296 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -38.964 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -498.166668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.166668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.105387 (E_RNA) where: Base-Base interactions energy: -374.629 where: short stacking energy: -139.694 Base-Backbone interact. energy: -1.527 local terms energy: -128.949857 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -39.257 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -494.609094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.609094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.213665 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -138.590 Base-Backbone interact. energy: 1.664 local terms energy: -116.241295 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -33.952 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -594.205807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.702862 (E_RNA) where: Base-Base interactions energy: -438.061 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.009 local terms energy: -156.633270 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -45.412 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: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -602.530346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.530346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.667411 (E_RNA) where: Base-Base interactions energy: -431.005 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.046 local terms energy: -171.616351 where: bonds (distance) C4'-P energy: -31.277 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.608 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -562.109247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.109247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.833441 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.821 local terms energy: -150.968594 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -40.614 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: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -567.136215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.136215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.322801 (E_RNA) where: Base-Base interactions energy: -417.536 where: short stacking energy: -150.223 Base-Backbone interact. energy: -1.250 local terms energy: -148.536270 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -42.336 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: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -557.322966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.322966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.177064 (E_RNA) where: Base-Base interactions energy: -413.027 where: short stacking energy: -152.377 Base-Backbone interact. energy: 1.891 local terms energy: -147.041484 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -39.243 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: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -532.203137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.203137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.581402 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -140.523 Base-Backbone interact. energy: -0.299 local terms energy: -143.890064 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -524.088546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.088546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.889314 (E_RNA) where: Base-Base interactions energy: -383.606 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.471 local terms energy: -140.812434 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -37.186 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: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -509.663220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.663220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.846347 (E_RNA) where: Base-Base interactions energy: -378.446 where: short stacking energy: -134.021 Base-Backbone interact. energy: -0.927 local terms energy: -133.473353 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -506.472702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.472702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.943163 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -141.552 Base-Backbone interact. energy: 1.157 local terms energy: -127.496749 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -484.155564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.155564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.234656 (E_RNA) where: Base-Base interactions energy: -363.303 where: short stacking energy: -137.307 Base-Backbone interact. energy: 5.581 local terms energy: -130.513188 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 4.079 (S_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: 68 Temperature: 0.900000 Total energy: -610.722292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.722292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.993470 (E_RNA) where: Base-Base interactions energy: -443.532 where: short stacking energy: -169.481 Base-Backbone interact. energy: -0.002 local terms energy: -167.459736 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.580 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -599.809857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.809857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.890422 (E_RNA) where: Base-Base interactions energy: -436.336 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.000 local terms energy: -163.554465 where: bonds (distance) C4'-P energy: -31.976 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -567.220530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.220530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.671870 (E_RNA) where: Base-Base interactions energy: -422.945 where: short stacking energy: -147.240 Base-Backbone interact. energy: -0.736 local terms energy: -143.991635 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -41.820 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: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -557.444300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.444300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002555 (E_RNA) where: Base-Base interactions energy: -418.179 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.856 local terms energy: -138.967834 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -544.734827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.734827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.649378 (E_RNA) where: Base-Base interactions energy: -405.993 where: short stacking energy: -143.455 Base-Backbone interact. energy: -1.532 local terms energy: -140.124031 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 2.915 (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: 68 Temperature: 1.150000 Total energy: -525.934096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.934096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.197476 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -134.625 Base-Backbone interact. energy: 3.675 local terms energy: -137.229155 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -41.178 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: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -512.720894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.720894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.783169 (E_RNA) where: Base-Base interactions energy: -383.052 where: short stacking energy: -142.601 Base-Backbone interact. energy: -0.688 local terms energy: -135.043351 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -40.362 Dist. restrs. and SS energy: 6.062 (S_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: 68 Temperature: 1.250000 Total energy: -507.508560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.372892 (E_RNA) where: Base-Base interactions energy: -384.542 where: short stacking energy: -142.988 Base-Backbone interact. energy: 1.497 local terms energy: -127.328051 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -490.858668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.858668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.807357 (E_RNA) where: Base-Base interactions energy: -370.043 where: short stacking energy: -136.396 Base-Backbone interact. energy: 3.634 local terms energy: -125.398275 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -36.619 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -497.262234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.262234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.487450 (E_RNA) where: Base-Base interactions energy: -360.778 where: short stacking energy: -129.659 Base-Backbone interact. energy: 0.414 local terms energy: -139.122927 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -39.606 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: 1, replica: 7 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -608.220679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.220679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.414915 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.000 local terms energy: -169.160685 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -51.111 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: 69 Temperature: 0.950000 Total energy: -581.179878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.179878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.828196 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -156.638 Base-Backbone interact. energy: 0.192 local terms energy: -157.927901 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -42.357 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: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -588.134809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.134809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.394631 (E_RNA) where: Base-Base interactions energy: -434.799 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.580 local terms energy: -153.015312 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.576 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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -549.673957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.673957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.530110 (E_RNA) where: Base-Base interactions energy: -411.316 where: short stacking energy: -145.554 Base-Backbone interact. energy: -0.929 local terms energy: -139.239027 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -550.008862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.008862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.295496 (E_RNA) where: Base-Base interactions energy: -411.928 where: short stacking energy: -146.612 Base-Backbone interact. energy: -1.386 local terms energy: -136.980953 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -543.217727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.217727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.183894 (E_RNA) where: Base-Base interactions energy: -407.236 where: short stacking energy: -148.315 Base-Backbone interact. energy: 1.524 local terms energy: -138.472009 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -36.267 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -521.699385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.699385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.037459 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -140.868 Base-Backbone interact. energy: -0.557 local terms energy: -134.177640 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -521.940123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.940123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.126690 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -127.437 Base-Backbone interact. energy: -0.086 local terms energy: -134.303924 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -40.418 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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -500.138530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.138530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.126948 (E_RNA) where: Base-Base interactions energy: -370.427 where: short stacking energy: -135.049 Base-Backbone interact. energy: 1.003 local terms energy: -133.703587 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -497.890318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.890318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.176090 (E_RNA) where: Base-Base interactions energy: -378.752 where: short stacking energy: -139.565 Base-Backbone interact. energy: 1.971 local terms energy: -123.394366 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -39.123 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: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -603.106351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.106351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.355429 (E_RNA) where: Base-Base interactions energy: -446.621 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.001 local terms energy: -156.732643 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -569.370580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.370580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.082737 (E_RNA) where: Base-Base interactions energy: -415.414 where: short stacking energy: -155.085 Base-Backbone interact. energy: 1.373 local terms energy: -156.041475 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -563.543050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.543050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.879722 (E_RNA) where: Base-Base interactions energy: -416.301 where: short stacking energy: -146.504 Base-Backbone interact. energy: 0.882 local terms energy: -149.054718 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -588.500339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.500339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.755942 (E_RNA) where: Base-Base interactions energy: -430.388 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.003 local terms energy: -158.364590 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -553.921337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.921337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.661811 (E_RNA) where: Base-Base interactions energy: -406.224 where: short stacking energy: -144.395 Base-Backbone interact. energy: 0.994 local terms energy: -149.431770 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -24.565 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -526.305329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.305329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.562094 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -153.377 Base-Backbone interact. energy: -0.926 local terms energy: -139.749956 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -38.703 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -518.672895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.672895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.052157 (E_RNA) where: Base-Base interactions energy: -389.033 where: short stacking energy: -138.618 Base-Backbone interact. energy: 0.465 local terms energy: -130.484424 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -511.366402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.366402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.342786 (E_RNA) where: Base-Base interactions energy: -383.911 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.444 local terms energy: -128.987822 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -477.848456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.848456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.074487 (E_RNA) where: Base-Base interactions energy: -359.379 where: short stacking energy: -138.517 Base-Backbone interact. energy: -0.588 local terms energy: -120.107377 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -37.317 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -490.760807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.760807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.471133 (E_RNA) where: Base-Base interactions energy: -370.133 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.215 local terms energy: -122.122426 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -34.696 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -605.912863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.912863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.475475 (E_RNA) where: Base-Base interactions energy: -444.942 where: short stacking energy: -170.066 Base-Backbone interact. energy: -0.004 local terms energy: -161.529530 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -566.090169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.090169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.979739 (E_RNA) where: Base-Base interactions energy: -418.826 where: short stacking energy: -155.051 Base-Backbone interact. energy: 1.204 local terms energy: -149.433239 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -560.047188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.579317 (E_RNA) where: Base-Base interactions energy: -409.031 where: short stacking energy: -149.221 Base-Backbone interact. energy: 0.579 local terms energy: -152.126426 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -26.059 tors. eta vs tors. theta energy: -42.023 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: 4, replica: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -584.554281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.554281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.671561 (E_RNA) where: Base-Base interactions energy: -433.314 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.001 local terms energy: -152.164626 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -531.145882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.145882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.361067 (E_RNA) where: Base-Base interactions energy: -409.177 where: short stacking energy: -146.556 Base-Backbone interact. energy: -0.268 local terms energy: -121.915775 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -521.857199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.857199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.370025 (E_RNA) where: Base-Base interactions energy: -385.957 where: short stacking energy: -146.063 Base-Backbone interact. energy: -1.387 local terms energy: -139.026140 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 4.513 (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: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -514.694583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.694583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.076635 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -142.383 Base-Backbone interact. energy: -0.363 local terms energy: -136.670465 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 3.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -509.217118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.217118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.038855 (E_RNA) where: Base-Base interactions energy: -378.585 where: short stacking energy: -138.044 Base-Backbone interact. energy: -1.095 local terms energy: -130.359413 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -39.220 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: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -501.805265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.805265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.843131 (E_RNA) where: Base-Base interactions energy: -369.599 where: short stacking energy: -133.727 Base-Backbone interact. energy: 0.235 local terms energy: -136.422055 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -495.070018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.070018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.630477 (E_RNA) where: Base-Base interactions energy: -376.588 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.498 local terms energy: -123.544705 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -33.718 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -608.969167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.969167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.237185 (E_RNA) where: Base-Base interactions energy: -444.810 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.568 local terms energy: -163.859212 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -574.613080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.613080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.776581 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.001 local terms energy: -150.619356 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -41.181 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -588.905876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.905876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.046020 (E_RNA) where: Base-Base interactions energy: -431.381 where: short stacking energy: -164.356 Base-Backbone interact. energy: -0.013 local terms energy: -157.790467 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -558.643650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.643650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.014508 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -149.991 Base-Backbone interact. energy: 0.345 local terms energy: -152.247094 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -537.863867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.863867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.467360 (E_RNA) where: Base-Base interactions energy: -403.471 where: short stacking energy: -145.055 Base-Backbone interact. energy: -0.227 local terms energy: -135.769127 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -536.935430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.935430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.500499 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -152.473 Base-Backbone interact. energy: 0.368 local terms energy: -134.058888 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -38.419 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -532.584438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.642908 (E_RNA) where: Base-Base interactions energy: -392.509 where: short stacking energy: -137.496 Base-Backbone interact. energy: -0.385 local terms energy: -140.748964 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -517.690959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.690959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.966975 (E_RNA) where: Base-Base interactions energy: -395.597 where: short stacking energy: -145.582 Base-Backbone interact. energy: 1.518 local terms energy: -125.887268 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -487.871077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.871077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.476665 (E_RNA) where: Base-Base interactions energy: -361.733 where: short stacking energy: -131.136 Base-Backbone interact. energy: -0.127 local terms energy: -128.616307 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -36.089 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: 10, replica: 2 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -477.676667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.676667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.022971 (E_RNA) where: Base-Base interactions energy: -361.878 where: short stacking energy: -128.363 Base-Backbone interact. energy: 1.737 local terms energy: -123.881413 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 6.346 (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: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -612.817594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.817594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.261596 (E_RNA) where: Base-Base interactions energy: -447.386 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.478 local terms energy: -165.397628 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -50.873 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: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -586.506826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.506826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.613703 (E_RNA) where: Base-Base interactions energy: -426.439 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.477 local terms energy: -159.711136 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -580.147897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.147897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.493030 (E_RNA) where: Base-Base interactions energy: -429.225 where: short stacking energy: -153.768 Base-Backbone interact. energy: 2.540 local terms energy: -153.808221 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -560.851319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.851319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.709893 (E_RNA) where: Base-Base interactions energy: -418.550 where: short stacking energy: -152.896 Base-Backbone interact. energy: 3.098 local terms energy: -146.257836 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -552.192659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.192659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.286538 (E_RNA) where: Base-Base interactions energy: -401.348 where: short stacking energy: -137.886 Base-Backbone interact. energy: 4.505 local terms energy: -155.444063 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -41.292 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -547.296320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.296320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.410398 (E_RNA) where: Base-Base interactions energy: -404.733 where: short stacking energy: -146.901 Base-Backbone interact. energy: 0.084 local terms energy: -143.761226 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -535.453243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.453243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.269550 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.585 local terms energy: -148.067196 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -38.944 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: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -511.061573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.061573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.471922 (E_RNA) where: Base-Base interactions energy: -381.266 where: short stacking energy: -137.032 Base-Backbone interact. energy: 0.828 local terms energy: -134.033964 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -491.992430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.992430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.623654 (E_RNA) where: Base-Base interactions energy: -366.413 where: short stacking energy: -134.490 Base-Backbone interact. energy: -1.198 local terms energy: -126.012730 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -32.234 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: 10, replica: 2 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -488.831407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.831407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.974417 (E_RNA) where: Base-Base interactions energy: -363.036 where: short stacking energy: -137.353 Base-Backbone interact. energy: -0.414 local terms energy: -132.524847 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -29.031 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 7.143 (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: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -614.562802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.562802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.696403 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -169.572 Base-Backbone interact. energy: -0.001 local terms energy: -175.748551 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -36.424 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -51.743 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: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -600.152376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.152376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.284547 (E_RNA) where: Base-Base interactions energy: -444.425 where: short stacking energy: -171.483 Base-Backbone interact. energy: -0.003 local terms energy: -156.180813 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -47.656 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -572.677997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.279147 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -150.411 Base-Backbone interact. energy: -1.656 local terms energy: -160.494297 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -562.337759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.337759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766204 (E_RNA) where: Base-Base interactions energy: -411.604 where: short stacking energy: -149.073 Base-Backbone interact. energy: 0.717 local terms energy: -151.879401 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -41.476 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -545.460613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.460613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.514597 (E_RNA) where: Base-Base interactions energy: -401.320 where: short stacking energy: -151.962 Base-Backbone interact. energy: -1.572 local terms energy: -147.622850 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -532.230132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.230132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.349048 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -140.729 Base-Backbone interact. energy: 0.121 local terms energy: -140.211010 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -534.713283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.713283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.511934 (E_RNA) where: Base-Base interactions energy: -401.309 where: short stacking energy: -151.477 Base-Backbone interact. energy: 2.621 local terms energy: -139.823986 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -40.357 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: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -508.893325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.893325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.654387 (E_RNA) where: Base-Base interactions energy: -383.816 where: short stacking energy: -137.517 Base-Backbone interact. energy: 0.122 local terms energy: -125.960164 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -494.355015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.355015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.918869 (E_RNA) where: Base-Base interactions energy: -366.268 where: short stacking energy: -134.901 Base-Backbone interact. energy: -0.427 local terms energy: -131.224508 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -471.888948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.888948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.550414 (E_RNA) where: Base-Base interactions energy: -361.482 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.214 local terms energy: -120.265671 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 8.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.411 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -616.818445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.818445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.954312 (E_RNA) where: Base-Base interactions energy: -448.730 where: short stacking energy: -173.423 Base-Backbone interact. energy: -0.003 local terms energy: -168.221608 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -36.330 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -52.089 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: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -581.828505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.828505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.108865 (E_RNA) where: Base-Base interactions energy: -428.055 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.575 local terms energy: -153.478655 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -40.039 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: 9 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -590.972032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.972032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.429179 (E_RNA) where: Base-Base interactions energy: -434.033 where: short stacking energy: -164.176 Base-Backbone interact. energy: -0.002 local terms energy: -157.887399 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -561.005822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.005822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398152 (E_RNA) where: Base-Base interactions energy: -407.569 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.452 local terms energy: -153.377406 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -43.848 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -548.763083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.763083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.334784 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -155.109 Base-Backbone interact. energy: -0.820 local terms energy: -131.810547 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -37.600 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: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -537.720752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.720752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.524991 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -140.397 Base-Backbone interact. energy: 1.226 local terms energy: -146.124160 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -541.574024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.574024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.132910 (E_RNA) where: Base-Base interactions energy: -406.728 where: short stacking energy: -150.964 Base-Backbone interact. energy: 1.216 local terms energy: -136.620933 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -524.638955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.638955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.286412 (E_RNA) where: Base-Base interactions energy: -393.869 where: short stacking energy: -142.704 Base-Backbone interact. energy: 4.179 local terms energy: -135.596693 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -40.785 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: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -496.173110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.173110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.844548 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.047 local terms energy: -128.513964 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 4.671 (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: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -472.059980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.059980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.971812 (E_RNA) where: Base-Base interactions energy: -364.637 where: short stacking energy: -131.777 Base-Backbone interact. energy: -0.225 local terms energy: -119.063630 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -608.518081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.518081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.575230 (E_RNA) where: Base-Base interactions energy: -451.047 where: short stacking energy: -169.743 Base-Backbone interact. energy: -0.000 local terms energy: -157.527356 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -50.769 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: 76 Temperature: 0.950000 Total energy: -579.130197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.130197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.303655 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -155.557 Base-Backbone interact. energy: 2.718 local terms energy: -159.569828 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -563.794753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.794753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.079874 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -150.374 Base-Backbone interact. energy: -0.748 local terms energy: -141.876261 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -584.145227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.145227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.642312 (E_RNA) where: Base-Base interactions energy: -428.313 where: short stacking energy: -169.136 Base-Backbone interact. energy: -0.043 local terms energy: -158.772996 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -545.537207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.490152 (E_RNA) where: Base-Base interactions energy: -408.597 where: short stacking energy: -147.098 Base-Backbone interact. energy: 0.084 local terms energy: -137.977785 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -38.182 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: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -543.471037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.471037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881101 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.876 local terms energy: -142.650255 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -544.304425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.952309 (E_RNA) where: Base-Base interactions energy: -399.817 where: short stacking energy: -139.472 Base-Backbone interact. energy: 0.872 local terms energy: -146.007142 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -532.667501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.667501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.906937 (E_RNA) where: Base-Base interactions energy: -398.980 where: short stacking energy: -148.027 Base-Backbone interact. energy: 0.369 local terms energy: -134.295432 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -39.327 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: 9, replica: 1 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -516.550204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.550204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.873680 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -148.295 Base-Backbone interact. energy: 0.018 local terms energy: -115.609557 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -12.200 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -39.058 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: 10, replica: 2 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -465.175166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.175166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.958046 (E_RNA) where: Base-Base interactions energy: -354.215 where: short stacking energy: -128.434 Base-Backbone interact. energy: 1.004 local terms energy: -119.229346 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -606.398084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.398084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.801007 (E_RNA) where: Base-Base interactions energy: -446.433 where: short stacking energy: -170.609 Base-Backbone interact. energy: -0.001 local terms energy: -160.367554 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -576.106680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.106680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.677448 (E_RNA) where: Base-Base interactions energy: -421.443 where: short stacking energy: -157.516 Base-Backbone interact. energy: -0.802 local terms energy: -154.432484 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -43.695 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: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -558.661788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.661788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.215982 (E_RNA) where: Base-Base interactions energy: -417.360 where: short stacking energy: -151.881 Base-Backbone interact. energy: -0.902 local terms energy: -140.953191 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -35.916 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: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -585.024424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.024424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.266135 (E_RNA) where: Base-Base interactions energy: -434.316 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.003 local terms energy: -151.172436 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -541.876349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.876349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.438796 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.252 local terms energy: -138.695045 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -41.814 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: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -503.858061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.858061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.601589 (E_RNA) where: Base-Base interactions energy: -373.535 where: short stacking energy: -144.076 Base-Backbone interact. energy: -0.585 local terms energy: -133.481123 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -39.406 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: 7, replica: 10 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -519.107929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.107929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.965054 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -133.930 Base-Backbone interact. energy: -1.004 local terms energy: -130.409968 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -40.016 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -509.248467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.248467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.847571 (E_RNA) where: Base-Base interactions energy: -374.233 where: short stacking energy: -141.030 Base-Backbone interact. energy: -0.103 local terms energy: -136.511319 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -38.093 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: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -524.685367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.685367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.704869 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -146.441 Base-Backbone interact. energy: -0.640 local terms energy: -133.381114 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -479.219096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.219096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.016696 (E_RNA) where: Base-Base interactions energy: -355.355 where: short stacking energy: -128.396 Base-Backbone interact. energy: -0.456 local terms energy: -129.088607 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -608.311105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.311105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.454907 (E_RNA) where: Base-Base interactions energy: -443.049 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.239 local terms energy: -165.167215 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -49.887 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -586.717532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.717532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.883719 (E_RNA) where: Base-Base interactions energy: -420.880 where: short stacking energy: -160.298 Base-Backbone interact. energy: 0.984 local terms energy: -167.987194 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -33.930 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -590.724582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.724582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.886777 (E_RNA) where: Base-Base interactions energy: -428.607 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.005 local terms energy: -162.275109 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -553.402841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.402841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.163266 (E_RNA) where: Base-Base interactions energy: -407.082 where: short stacking energy: -151.601 Base-Backbone interact. energy: -0.228 local terms energy: -146.852644 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -523.734726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.734726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.408781 (E_RNA) where: Base-Base interactions energy: -394.680 where: short stacking energy: -143.199 Base-Backbone interact. energy: -0.037 local terms energy: -131.691213 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -533.678674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.678674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.675560 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -144.096 Base-Backbone interact. energy: -1.166 local terms energy: -140.045816 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -38.541 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -525.422842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.422842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.063346 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -138.078 Base-Backbone interact. energy: 1.249 local terms energy: -139.608865 where: bonds (distance) C4'-P energy: -29.714 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -39.137 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: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -513.681445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.681445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.001952 (E_RNA) where: Base-Base interactions energy: -386.939 where: short stacking energy: -131.586 Base-Backbone interact. energy: -0.251 local terms energy: -127.455292 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -464.536590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.536590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.559317 (E_RNA) where: Base-Base interactions energy: -352.823 where: short stacking energy: -127.141 Base-Backbone interact. energy: -1.012 local terms energy: -122.522765 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 9.023 (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: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -498.145392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.145392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.544918 (E_RNA) where: Base-Base interactions energy: -375.630 where: short stacking energy: -142.293 Base-Backbone interact. energy: 2.125 local terms energy: -131.039766 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -608.661735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.661735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.748227 (E_RNA) where: Base-Base interactions energy: -444.997 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.001 local terms energy: -163.750261 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -604.414983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.414983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.618205 (E_RNA) where: Base-Base interactions energy: -440.510 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.043 local terms energy: -164.487038 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -576.039600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.039600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.912668 (E_RNA) where: Base-Base interactions energy: -422.751 where: short stacking energy: -154.324 Base-Backbone interact. energy: -1.831 local terms energy: -152.330480 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -41.558 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: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -551.402760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.394735 (E_RNA) where: Base-Base interactions energy: -414.070 where: short stacking energy: -149.591 Base-Backbone interact. energy: -1.144 local terms energy: -137.180721 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -40.126 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -529.510773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.510773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.064680 (E_RNA) where: Base-Base interactions energy: -394.644 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.071 local terms energy: -136.349149 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -538.637111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.637111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.664808 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -139.093 Base-Backbone interact. energy: 0.239 local terms energy: -144.519010 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -534.336814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.336814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.088096 (E_RNA) where: Base-Base interactions energy: -398.300 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.427 local terms energy: -137.361727 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -40.160 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -523.403798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.403798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.508175 (E_RNA) where: Base-Base interactions energy: -389.134 where: short stacking energy: -137.462 Base-Backbone interact. energy: -1.106 local terms energy: -134.268796 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -481.544080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.544080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.972958 (E_RNA) where: Base-Base interactions energy: -370.461 where: short stacking energy: -139.695 Base-Backbone interact. energy: 1.022 local terms energy: -118.544284 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -501.948975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.948975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.187620 (E_RNA) where: Base-Base interactions energy: -374.382 where: short stacking energy: -139.548 Base-Backbone interact. energy: 1.284 local terms energy: -133.088966 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -602.966552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.349675 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -168.289 Base-Backbone interact. energy: -0.003 local terms energy: -168.019158 where: bonds (distance) C4'-P energy: -30.816 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -48.867 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: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -603.914571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.914571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.478659 (E_RNA) where: Base-Base interactions energy: -439.401 where: short stacking energy: -173.281 Base-Backbone interact. energy: -0.000 local terms energy: -165.077317 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -561.082230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.082230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.658509 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -150.914 Base-Backbone interact. energy: -1.047 local terms energy: -145.801439 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -564.207766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.207766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.538855 (E_RNA) where: Base-Base interactions energy: -412.087 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.062 local terms energy: -152.390088 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -40.529 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -550.976036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.976036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.660869 (E_RNA) where: Base-Base interactions energy: -412.610 where: short stacking energy: -151.023 Base-Backbone interact. energy: 2.563 local terms energy: -142.614054 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -39.561 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -512.471156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.471156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.538841 (E_RNA) where: Base-Base interactions energy: -377.352 where: short stacking energy: -136.706 Base-Backbone interact. energy: -0.070 local terms energy: -138.116957 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -533.565493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.565493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.554922 (E_RNA) where: Base-Base interactions energy: -400.653 where: short stacking energy: -146.446 Base-Backbone interact. energy: 0.170 local terms energy: -134.071660 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -40.192 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: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -486.136172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.136172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.926693 (E_RNA) where: Base-Base interactions energy: -362.744 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.410 local terms energy: -126.773291 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -33.910 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -503.408504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.408504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.902649 (E_RNA) where: Base-Base interactions energy: -366.514 where: short stacking energy: -133.580 Base-Backbone interact. energy: -0.206 local terms energy: -138.183066 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -38.282 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: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -482.624909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.624909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.695273 (E_RNA) where: Base-Base interactions energy: -352.715 where: short stacking energy: -131.769 Base-Backbone interact. energy: -1.268 local terms energy: -134.082730 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -607.504827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.504827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.600190 (E_RNA) where: Base-Base interactions energy: -434.136 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.001 local terms energy: -173.463097 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -52.331 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -604.267310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.267310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.390575 (E_RNA) where: Base-Base interactions energy: -453.607 where: short stacking energy: -170.972 Base-Backbone interact. energy: -0.124 local terms energy: -150.659448 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -49.040 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -569.913434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925224 (E_RNA) where: Base-Base interactions energy: -421.043 where: short stacking energy: -156.857 Base-Backbone interact. energy: -0.639 local terms energy: -149.243842 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -41.450 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: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -560.241130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.241130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.797881 (E_RNA) where: Base-Base interactions energy: -418.147 where: short stacking energy: -148.713 Base-Backbone interact. energy: -0.482 local terms energy: -142.168221 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -39.411 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: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -557.412734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.412734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.817425 (E_RNA) where: Base-Base interactions energy: -413.972 where: short stacking energy: -148.475 Base-Backbone interact. energy: -0.855 local terms energy: -142.990375 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -531.979140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.979140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.411308 (E_RNA) where: Base-Base interactions energy: -397.532 where: short stacking energy: -136.018 Base-Backbone interact. energy: 1.035 local terms energy: -135.914248 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -40.228 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: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -499.468579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.468579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.585768 (E_RNA) where: Base-Base interactions energy: -369.799 where: short stacking energy: -141.871 Base-Backbone interact. energy: 0.130 local terms energy: -130.916503 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -14.359 tors. eta vs tors. theta energy: -38.875 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: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -527.244650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.244650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.738414 (E_RNA) where: Base-Base interactions energy: -385.176 where: short stacking energy: -136.261 Base-Backbone interact. energy: -0.701 local terms energy: -141.862199 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -496.127015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.127015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.533832 (E_RNA) where: Base-Base interactions energy: -363.401 where: short stacking energy: -133.162 Base-Backbone interact. energy: -0.568 local terms energy: -134.565057 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -467.261289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.261289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.263983 (E_RNA) where: Base-Base interactions energy: -347.716 where: short stacking energy: -129.276 Base-Backbone interact. energy: -0.221 local terms energy: -125.327583 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -31.909 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: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -609.539888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.539888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.661514 (E_RNA) where: Base-Base interactions energy: -440.308 where: short stacking energy: -165.321 Base-Backbone interact. energy: -0.002 local terms energy: -169.351183 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -601.542684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.581522 (E_RNA) where: Base-Base interactions energy: -445.348 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.002 local terms energy: -156.231013 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -52.118 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -560.998116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.998116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.928198 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.617 local terms energy: -151.853099 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -31.387 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -42.242 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: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -571.178791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.178791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.178200 (E_RNA) where: Base-Base interactions energy: -416.782 where: short stacking energy: -154.856 Base-Backbone interact. energy: -0.284 local terms energy: -155.111467 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -41.053 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: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -561.127442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.127442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.456707 (E_RNA) where: Base-Base interactions energy: -415.149 where: short stacking energy: -157.998 Base-Backbone interact. energy: -1.426 local terms energy: -144.881494 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -542.854218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.854218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.198851 (E_RNA) where: Base-Base interactions energy: -413.112 where: short stacking energy: -149.835 Base-Backbone interact. energy: 0.334 local terms energy: -130.421129 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -516.939783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.939783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.522351 (E_RNA) where: Base-Base interactions energy: -376.963 where: short stacking energy: -141.291 Base-Backbone interact. energy: 1.492 local terms energy: -143.052177 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -39.151 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: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -514.495583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.495583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.463338 (E_RNA) where: Base-Base interactions energy: -377.933 where: short stacking energy: -134.860 Base-Backbone interact. energy: 0.338 local terms energy: -137.868521 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -37.320 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -493.890968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.890968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.729042 (E_RNA) where: Base-Base interactions energy: -366.703 where: short stacking energy: -133.164 Base-Backbone interact. energy: -0.080 local terms energy: -132.946199 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -38.778 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -472.530258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.530258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.265784 (E_RNA) where: Base-Base interactions energy: -346.519 where: short stacking energy: -138.385 Base-Backbone interact. energy: -1.007 local terms energy: -137.112686 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 11.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -613.880325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.880325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.018503 (E_RNA) where: Base-Base interactions energy: -449.042 where: short stacking energy: -172.256 Base-Backbone interact. energy: -0.042 local terms energy: -164.934604 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -49.455 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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -598.263374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.263374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.300367 (E_RNA) where: Base-Base interactions energy: -432.811 where: short stacking energy: -160.947 Base-Backbone interact. energy: -0.001 local terms energy: -165.555775 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -558.620188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.620188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.896011 (E_RNA) where: Base-Base interactions energy: -420.289 where: short stacking energy: -153.652 Base-Backbone interact. energy: -0.557 local terms energy: -138.049731 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -40.822 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: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -557.852995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.852995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.758143 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -150.431 Base-Backbone interact. energy: -0.073 local terms energy: -149.963365 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -34.579 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -42.722 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: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -554.673775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.673775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.697122 (E_RNA) where: Base-Base interactions energy: -413.105 where: short stacking energy: -155.614 Base-Backbone interact. energy: 0.166 local terms energy: -142.757548 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -536.185445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.185445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493218 (E_RNA) where: Base-Base interactions energy: -399.499 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.701 local terms energy: -140.293209 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -42.450 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -536.908595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.908595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.444594 (E_RNA) where: Base-Base interactions energy: -397.576 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.767 local terms energy: -139.101597 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -521.462876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.462876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.843004 (E_RNA) where: Base-Base interactions energy: -401.178 where: short stacking energy: -146.930 Base-Backbone interact. energy: -1.703 local terms energy: -121.962424 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -492.011842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.011842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.877058 (E_RNA) where: Base-Base interactions energy: -370.797 where: short stacking energy: -131.720 Base-Backbone interact. energy: -0.329 local terms energy: -122.750993 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -469.252571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.252571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.497320 (E_RNA) where: Base-Base interactions energy: -351.290 where: short stacking energy: -127.795 Base-Backbone interact. energy: 0.665 local terms energy: -121.873142 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 3.245 (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: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -602.480997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.480997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.600230 (E_RNA) where: Base-Base interactions energy: -441.177 where: short stacking energy: -167.145 Base-Backbone interact. energy: -0.001 local terms energy: -161.421720 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -51.328 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: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -603.301353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.301353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.614606 (E_RNA) where: Base-Base interactions energy: -444.079 where: short stacking energy: -172.590 Base-Backbone interact. energy: -0.002 local terms energy: -159.532861 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -558.730058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.707918 (E_RNA) where: Base-Base interactions energy: -412.756 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.735 local terms energy: -146.216109 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -39.235 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: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -559.358252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.358252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.733699 (E_RNA) where: Base-Base interactions energy: -406.348 where: short stacking energy: -147.559 Base-Backbone interact. energy: 0.065 local terms energy: -153.450877 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -42.671 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -545.690331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.690331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.174952 (E_RNA) where: Base-Base interactions energy: -400.597 where: short stacking energy: -149.302 Base-Backbone interact. energy: 0.461 local terms energy: -147.039559 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -41.349 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: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -548.168625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.168625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.425761 (E_RNA) where: Base-Base interactions energy: -397.008 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.553 local terms energy: -151.865356 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -34.969 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -43.102 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: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -521.342378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.342378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.480785 (E_RNA) where: Base-Base interactions energy: -391.482 where: short stacking energy: -143.091 Base-Backbone interact. energy: 2.418 local terms energy: -135.555038 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -38.001 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -512.035668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.035668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.372440 (E_RNA) where: Base-Base interactions energy: -370.461 where: short stacking energy: -139.629 Base-Backbone interact. energy: -1.121 local terms energy: -142.790362 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -474.621277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.621277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.413917 (E_RNA) where: Base-Base interactions energy: -347.512 where: short stacking energy: -132.851 Base-Backbone interact. energy: 0.164 local terms energy: -135.066037 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 7.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -492.846304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.846304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.390638 (E_RNA) where: Base-Base interactions energy: -363.841 where: short stacking energy: -138.312 Base-Backbone interact. energy: -2.256 local terms energy: -131.293429 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -605.629508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.629508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938980 (E_RNA) where: Base-Base interactions energy: -443.354 where: short stacking energy: -167.628 Base-Backbone interact. energy: -0.012 local terms energy: -163.404743 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -616.072377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.072377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.152455 (E_RNA) where: Base-Base interactions energy: -447.191 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.001 local terms energy: -168.961252 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -575.149503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.149503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666651 (E_RNA) where: Base-Base interactions energy: -423.218 where: short stacking energy: -159.081 Base-Backbone interact. energy: -1.534 local terms energy: -150.914836 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -43.097 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: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -561.732293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.732293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.425692 (E_RNA) where: Base-Base interactions energy: -413.074 where: short stacking energy: -148.886 Base-Backbone interact. energy: -0.520 local terms energy: -148.832270 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -39.875 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -540.527536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.527536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.914099 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -146.371 Base-Backbone interact. energy: 1.975 local terms energy: -134.396237 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -551.711862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.711862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.376060 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -156.719 Base-Backbone interact. energy: 3.819 local terms energy: -141.561694 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -41.013 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: 7, replica: 3 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -522.089011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.089011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.590037 (E_RNA) where: Base-Base interactions energy: -396.602 where: short stacking energy: -141.264 Base-Backbone interact. energy: -0.522 local terms energy: -126.465848 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -37.917 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: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -519.328232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.328232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.165321 (E_RNA) where: Base-Base interactions energy: -390.632 where: short stacking energy: -132.194 Base-Backbone interact. energy: -0.305 local terms energy: -129.228362 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -490.510460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.510460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.784438 (E_RNA) where: Base-Base interactions energy: -371.358 where: short stacking energy: -137.024 Base-Backbone interact. energy: -0.534 local terms energy: -122.892470 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -494.971866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.971866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.427769 (E_RNA) where: Base-Base interactions energy: -377.336 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.880 local terms energy: -120.211795 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 3.456 (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: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -607.911924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.911924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.209243 (E_RNA) where: Base-Base interactions energy: -444.449 where: short stacking energy: -173.865 Base-Backbone interact. energy: -0.158 local terms energy: -163.602908 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -51.551 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: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -599.038491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.227978 (E_RNA) where: Base-Base interactions energy: -432.208 where: short stacking energy: -163.111 Base-Backbone interact. energy: 0.114 local terms energy: -167.134419 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -51.690 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: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -562.631793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.631793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.797744 (E_RNA) where: Base-Base interactions energy: -416.769 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.009 local terms energy: -147.020154 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -564.825514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.825514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.872134 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.462 local terms energy: -145.554570 where: bonds (distance) C4'-P energy: -26.746 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -40.977 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -554.027552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.027552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.675093 (E_RNA) where: Base-Base interactions energy: -403.258 where: short stacking energy: -146.047 Base-Backbone interact. energy: -0.384 local terms energy: -151.032832 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -40.548 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: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -547.584819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.584819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.843299 (E_RNA) where: Base-Base interactions energy: -400.772 where: short stacking energy: -148.825 Base-Backbone interact. energy: -0.757 local terms energy: -148.313864 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -40.388 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -516.581915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.581915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.467800 (E_RNA) where: Base-Base interactions energy: -382.383 where: short stacking energy: -146.132 Base-Backbone interact. energy: 0.284 local terms energy: -136.367898 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -43.749 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: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -520.579734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.579734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.929304 (E_RNA) where: Base-Base interactions energy: -396.129 where: short stacking energy: -149.290 Base-Backbone interact. energy: 1.074 local terms energy: -129.874432 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 4.350 (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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -517.253624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.253624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.018250 (E_RNA) where: Base-Base interactions energy: -385.752 where: short stacking energy: -146.174 Base-Backbone interact. energy: 0.024 local terms energy: -132.289943 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -461.329524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.329524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.884007 (E_RNA) where: Base-Base interactions energy: -346.386 where: short stacking energy: -132.423 Base-Backbone interact. energy: -0.072 local terms energy: -121.425971 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 6.554 (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: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -620.057323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.057323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.285706 (E_RNA) where: Base-Base interactions energy: -448.336 where: short stacking energy: -172.888 Base-Backbone interact. energy: -0.041 local terms energy: -171.907898 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -51.353 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -564.712883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.712883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.974373 (E_RNA) where: Base-Base interactions energy: -416.457 where: short stacking energy: -145.406 Base-Backbone interact. energy: 0.702 local terms energy: -149.220013 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -589.566336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.566336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.761748 (E_RNA) where: Base-Base interactions energy: -430.920 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.808 local terms energy: -158.033686 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -557.073586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.073586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.411479 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -150.578 Base-Backbone interact. energy: -0.536 local terms energy: -143.381867 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -42.496 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -550.337076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.337076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.772872 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.320 local terms energy: -141.298770 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -561.413471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.235722 (E_RNA) where: Base-Base interactions energy: -409.377 where: short stacking energy: -150.942 Base-Backbone interact. energy: -0.092 local terms energy: -152.766916 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -527.021126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.021126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.565267 (E_RNA) where: Base-Base interactions energy: -383.746 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.704 local terms energy: -145.114808 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -506.371158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.371158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.423323 (E_RNA) where: Base-Base interactions energy: -372.745 where: short stacking energy: -137.505 Base-Backbone interact. energy: -1.942 local terms energy: -132.736279 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -40.243 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: 9, replica: 3 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -504.284040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.284040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.149943 (E_RNA) where: Base-Base interactions energy: -375.513 where: short stacking energy: -131.600 Base-Backbone interact. energy: -0.844 local terms energy: -130.357474 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -489.411182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.411182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.474274 (E_RNA) where: Base-Base interactions energy: -366.959 where: short stacking energy: -143.349 Base-Backbone interact. energy: 0.792 local terms energy: -129.307229 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 6.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -612.232021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.232021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.427411 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -171.372 Base-Backbone interact. energy: -0.125 local terms energy: -169.455853 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -570.788379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.803939 (E_RNA) where: Base-Base interactions energy: -419.686 where: short stacking energy: -152.534 Base-Backbone interact. energy: -1.178 local terms energy: -150.940598 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -39.889 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -596.209374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.209374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767728 (E_RNA) where: Base-Base interactions energy: -433.474 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.005 local terms energy: -163.610063 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -549.353549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.353549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.457560 (E_RNA) where: Base-Base interactions energy: -403.186 where: short stacking energy: -146.505 Base-Backbone interact. energy: 0.310 local terms energy: -147.581314 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -40.899 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: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -541.737243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.737243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.978999 (E_RNA) where: Base-Base interactions energy: -402.488 where: short stacking energy: -141.446 Base-Backbone interact. energy: 4.301 local terms energy: -143.791496 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -521.380763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.380763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.803191 (E_RNA) where: Base-Base interactions energy: -380.683 where: short stacking energy: -144.726 Base-Backbone interact. energy: -0.208 local terms energy: -144.912205 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -38.719 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: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -529.985225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.985225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.715706 (E_RNA) where: Base-Base interactions energy: -406.419 where: short stacking energy: -150.627 Base-Backbone interact. energy: 0.445 local terms energy: -124.741389 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -38.293 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: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -506.101269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.101269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.192614 (E_RNA) where: Base-Base interactions energy: -379.851 where: short stacking energy: -140.441 Base-Backbone interact. energy: -0.034 local terms energy: -129.307072 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -33.880 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -494.492183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.492183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.514263 (E_RNA) where: Base-Base interactions energy: -359.372 where: short stacking energy: -135.597 Base-Backbone interact. energy: 0.529 local terms energy: -142.671531 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -41.917 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: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -483.095754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.095754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.729980 (E_RNA) where: Base-Base interactions energy: -364.612 where: short stacking energy: -136.323 Base-Backbone interact. energy: -0.180 local terms energy: -124.937098 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -607.081941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.081941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.175927 (E_RNA) where: Base-Base interactions energy: -445.633 where: short stacking energy: -169.923 Base-Backbone interact. energy: -0.001 local terms energy: -161.542171 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -601.969045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.969045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.136416 (E_RNA) where: Base-Base interactions energy: -441.916 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.012 local terms energy: -160.208691 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -565.574501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.574501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.685623 (E_RNA) where: Base-Base interactions energy: -418.036 where: short stacking energy: -150.739 Base-Backbone interact. energy: 0.360 local terms energy: -149.009711 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -41.845 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: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -550.599974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.599974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.274891 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.356 local terms energy: -143.805345 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -40.595 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -553.503827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.503827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.850726 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -145.281 Base-Backbone interact. energy: 3.048 local terms energy: -144.564684 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -42.172 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: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -533.719497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.719497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.129383 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.351 local terms energy: -141.697508 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -38.704 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: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -524.739580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.739580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.613259 (E_RNA) where: Base-Base interactions energy: -395.049 where: short stacking energy: -152.290 Base-Backbone interact. energy: -0.061 local terms energy: -131.503296 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -532.379203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.379203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.865820 (E_RNA) where: Base-Base interactions energy: -401.086 where: short stacking energy: -143.151 Base-Backbone interact. energy: -0.567 local terms energy: -131.212890 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -36.935 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: 9, replica: 3 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -506.956431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.956431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.705450 (E_RNA) where: Base-Base interactions energy: -365.760 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.273 local terms energy: -143.522987 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -484.869344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.869344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.029479 (E_RNA) where: Base-Base interactions energy: -364.607 where: short stacking energy: -141.859 Base-Backbone interact. energy: -0.722 local terms energy: -123.700143 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -606.783976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.783976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.942427 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.013 local terms energy: -170.633648 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -597.125757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.125757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.363840 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -166.581 Base-Backbone interact. energy: -0.001 local terms energy: -156.121975 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -569.372648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.244441 (E_RNA) where: Base-Base interactions energy: -420.446 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.023 local terms energy: -150.775487 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -40.955 Dist. restrs. and SS energy: 1.872 (S_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: 90 Temperature: 1.050000 Total energy: -558.273046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.273046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.982554 (E_RNA) where: Base-Base interactions energy: -412.849 where: short stacking energy: -151.267 Base-Backbone interact. energy: 0.918 local terms energy: -147.051446 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -41.315 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -541.898402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.898402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.491826 (E_RNA) where: Base-Base interactions energy: -404.216 where: short stacking energy: -139.521 Base-Backbone interact. energy: 0.798 local terms energy: -139.074621 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -540.188294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.188294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.672871 (E_RNA) where: Base-Base interactions energy: -405.364 where: short stacking energy: -145.364 Base-Backbone interact. energy: 1.497 local terms energy: -136.805779 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -537.558159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.558159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.292646 (E_RNA) where: Base-Base interactions energy: -390.788 where: short stacking energy: -151.119 Base-Backbone interact. energy: 0.051 local terms energy: -147.555195 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -42.977 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -526.621278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.621278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.018362 (E_RNA) where: Base-Base interactions energy: -388.050 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.950 local terms energy: -138.018665 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -503.211385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.211385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.442327 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -128.461 Base-Backbone interact. energy: -0.326 local terms energy: -134.133001 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -37.126 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -481.832932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.832932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.359201 (E_RNA) where: Base-Base interactions energy: -366.534 where: short stacking energy: -146.553 Base-Backbone interact. energy: 0.996 local terms energy: -122.821365 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -33.629 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -597.184450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.184450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.321935 (E_RNA) where: Base-Base interactions energy: -439.572 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.031 local terms energy: -157.719590 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -49.909 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: 7 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -592.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.745425 (E_RNA) where: Base-Base interactions energy: -439.433 where: short stacking energy: -167.688 Base-Backbone interact. energy: -0.157 local terms energy: -153.154946 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -564.149686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.149686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.933369 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.151 local terms energy: -154.430215 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -39.778 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: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -549.413892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.413892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611145 (E_RNA) where: Base-Base interactions energy: -405.802 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.108 local terms energy: -144.701288 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -41.437 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -552.773940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.815406 (E_RNA) where: Base-Base interactions energy: -412.672 where: short stacking energy: -149.404 Base-Backbone interact. energy: -0.027 local terms energy: -141.116640 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -42.513 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: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -546.757968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.757968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.143660 (E_RNA) where: Base-Base interactions energy: -407.832 where: short stacking energy: -152.707 Base-Backbone interact. energy: 0.489 local terms energy: -139.800320 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -41.504 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: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -537.075613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.075613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.410387 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -143.188 Base-Backbone interact. energy: -0.169 local terms energy: -135.594898 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -506.991583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.991583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.902459 (E_RNA) where: Base-Base interactions energy: -390.066 where: short stacking energy: -147.067 Base-Backbone interact. energy: -1.018 local terms energy: -118.223659 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -504.614879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.614879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.184661 (E_RNA) where: Base-Base interactions energy: -381.023 where: short stacking energy: -142.960 Base-Backbone interact. energy: 0.324 local terms energy: -125.485920 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -37.683 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: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -469.486042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.486042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.346334 (E_RNA) where: Base-Base interactions energy: -343.978 where: short stacking energy: -127.249 Base-Backbone interact. energy: 1.176 local terms energy: -133.544454 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -34.458 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: 1, replica: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -598.751681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.751681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.988941 (E_RNA) where: Base-Base interactions energy: -433.911 where: short stacking energy: -164.018 Base-Backbone interact. energy: -0.181 local terms energy: -165.014956 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -593.616668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.616668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738955 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -166.867 Base-Backbone interact. energy: -0.404 local terms energy: -155.571366 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -558.918445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.918445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478885 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.500 local terms energy: -152.993288 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -40.272 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: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -558.599600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.599600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.202160 (E_RNA) where: Base-Base interactions energy: -419.738 where: short stacking energy: -150.526 Base-Backbone interact. energy: 0.864 local terms energy: -140.328537 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -37.113 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -547.808411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.808411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.285538 (E_RNA) where: Base-Base interactions energy: -398.176 where: short stacking energy: -147.005 Base-Backbone interact. energy: -0.246 local terms energy: -149.863206 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -41.254 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -539.288911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.288911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.552555 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -146.457 Base-Backbone interact. energy: -1.505 local terms energy: -142.386591 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -41.730 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: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -538.231226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.231226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.628982 (E_RNA) where: Base-Base interactions energy: -404.120 where: short stacking energy: -142.553 Base-Backbone interact. energy: -0.407 local terms energy: -134.101673 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -509.307998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.307998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.890647 (E_RNA) where: Base-Base interactions energy: -384.402 where: short stacking energy: -146.746 Base-Backbone interact. energy: 0.515 local terms energy: -128.369606 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -480.279201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.279201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.706911 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -136.357 Base-Backbone interact. energy: -0.213 local terms energy: -111.746989 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -14.054 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -496.938208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.938208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.717889 (E_RNA) where: Base-Base interactions energy: -371.175 where: short stacking energy: -130.282 Base-Backbone interact. energy: 0.873 local terms energy: -128.416158 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -35.854 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: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -601.083583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.083583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.405024 (E_RNA) where: Base-Base interactions energy: -436.832 where: short stacking energy: -168.343 Base-Backbone interact. energy: -0.001 local terms energy: -170.986025 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.110 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.414 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -566.355197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.355197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.286882 (E_RNA) where: Base-Base interactions energy: -412.574 where: short stacking energy: -147.192 Base-Backbone interact. energy: -1.686 local terms energy: -154.027093 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -43.002 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -584.214526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.214526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.473493 (E_RNA) where: Base-Base interactions energy: -438.855 where: short stacking energy: -164.674 Base-Backbone interact. energy: -0.001 local terms energy: -145.960764 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -46.494 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -567.671870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.671870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059930 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -156.153 Base-Backbone interact. energy: 0.192 local terms energy: -145.881849 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -552.955799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.282529 (E_RNA) where: Base-Base interactions energy: -413.270 where: short stacking energy: -155.456 Base-Backbone interact. energy: 0.107 local terms energy: -140.119850 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -41.675 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -541.963412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.963412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.947933 (E_RNA) where: Base-Base interactions energy: -402.541 where: short stacking energy: -152.301 Base-Backbone interact. energy: -0.645 local terms energy: -139.762598 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -40.472 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -531.329183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.329183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.158963 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -148.331 Base-Backbone interact. energy: 3.388 local terms energy: -147.943823 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -36.853 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: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -507.964281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.964281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.083588 (E_RNA) where: Base-Base interactions energy: -383.512 where: short stacking energy: -137.975 Base-Backbone interact. energy: 0.169 local terms energy: -126.739829 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -466.324540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.324540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.913243 (E_RNA) where: Base-Base interactions energy: -342.344 where: short stacking energy: -119.632 Base-Backbone interact. energy: -0.134 local terms energy: -125.435526 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -37.547 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: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -498.708344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.708344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.899164 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -132.731 Base-Backbone interact. energy: 0.702 local terms energy: -127.838666 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -609.642754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.642754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.766027 (E_RNA) where: Base-Base interactions energy: -445.870 where: short stacking energy: -166.789 Base-Backbone interact. energy: -0.001 local terms energy: -164.119633 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -27.572 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -567.515975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.515975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.900799 (E_RNA) where: Base-Base interactions energy: -419.757 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.713 local terms energy: -147.430676 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -40.424 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: 94 Temperature: 1.000000 Total energy: -598.461419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.461419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.592265 (E_RNA) where: Base-Base interactions energy: -439.713 where: short stacking energy: -164.257 Base-Backbone interact. energy: -0.002 local terms energy: -158.876838 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -557.395540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.395540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.633795 (E_RNA) where: Base-Base interactions energy: -419.185 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.751 local terms energy: -137.697904 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -39.128 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -559.847482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.847482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.103009 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -146.719 Base-Backbone interact. energy: -1.273 local terms energy: -146.906279 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -40.238 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -548.077129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.762361 (E_RNA) where: Base-Base interactions energy: -401.092 where: short stacking energy: -150.408 Base-Backbone interact. energy: 0.013 local terms energy: -147.683560 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -535.328497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.328497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.938224 (E_RNA) where: Base-Base interactions energy: -402.021 where: short stacking energy: -146.813 Base-Backbone interact. energy: -1.241 local terms energy: -132.676924 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -539.513960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.513960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.375005 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.053 local terms energy: -134.328097 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -39.794 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -521.719523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.719523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.578193 (E_RNA) where: Base-Base interactions energy: -383.420 where: short stacking energy: -135.643 Base-Backbone interact. energy: -1.197 local terms energy: -137.961085 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -40.434 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: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -479.715988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.715988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.507707 (E_RNA) where: Base-Base interactions energy: -360.992 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.032 local terms energy: -124.483799 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -607.108444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.108444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.300156 (E_RNA) where: Base-Base interactions energy: -445.501 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.042 local terms energy: -161.984820 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.192 (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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -605.164667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.164667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.255309 (E_RNA) where: Base-Base interactions energy: -435.392 where: short stacking energy: -167.389 Base-Backbone interact. energy: -0.002 local terms energy: -170.135626 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -563.482268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.482268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.894151 (E_RNA) where: Base-Base interactions energy: -414.065 where: short stacking energy: -154.847 Base-Backbone interact. energy: -0.138 local terms energy: -149.691601 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -561.835028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069827 (E_RNA) where: Base-Base interactions energy: -423.729 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.579 local terms energy: -137.762009 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -544.726753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.726753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.477071 (E_RNA) where: Base-Base interactions energy: -402.556 where: short stacking energy: -149.108 Base-Backbone interact. energy: 2.862 local terms energy: -145.783053 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -39.686 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: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -538.840853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.840853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336554 (E_RNA) where: Base-Base interactions energy: -399.932 where: short stacking energy: -139.411 Base-Backbone interact. energy: -1.049 local terms energy: -139.355114 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -39.410 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: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -538.855348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.855348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.342792 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.347 local terms energy: -138.462725 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.358 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -39.731 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -516.966860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.966860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.995839 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -137.371 Base-Backbone interact. energy: 0.260 local terms energy: -130.098462 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -38.692 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: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -494.908770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.908770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.047796 (E_RNA) where: Base-Base interactions energy: -375.193 where: short stacking energy: -125.107 Base-Backbone interact. energy: -0.793 local terms energy: -120.061497 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -36.050 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: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -478.110402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.110402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.703192 (E_RNA) where: Base-Base interactions energy: -363.185 where: short stacking energy: -131.156 Base-Backbone interact. energy: -0.751 local terms energy: -124.767474 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 10.593 (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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -610.614296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.614296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.648507 (E_RNA) where: Base-Base interactions energy: -448.601 where: short stacking energy: -165.795 Base-Backbone interact. energy: -0.002 local terms energy: -162.138792 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -600.483219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.483219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754424 (E_RNA) where: Base-Base interactions energy: -441.480 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.005 local terms energy: -159.270802 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -51.523 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -563.933390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.933390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.825608 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -155.074 Base-Backbone interact. energy: -1.137 local terms energy: -147.056127 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -41.659 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -552.423684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.423684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.150391 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.439 local terms energy: -142.217475 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -39.914 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: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -549.212417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.212417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.974798 (E_RNA) where: Base-Base interactions energy: -414.650 where: short stacking energy: -152.344 Base-Backbone interact. energy: -0.578 local terms energy: -134.747200 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -538.427194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.427194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.034934 (E_RNA) where: Base-Base interactions energy: -401.538 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.794 local terms energy: -137.703898 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -41.319 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -540.298969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.298969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.088234 (E_RNA) where: Base-Base interactions energy: -402.351 where: short stacking energy: -144.166 Base-Backbone interact. energy: 3.347 local terms energy: -142.084065 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -40.914 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: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -515.468838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.468838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.690021 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -139.897 Base-Backbone interact. energy: 1.910 local terms energy: -125.597955 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -40.488 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: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -500.479272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.479272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.894559 (E_RNA) where: Base-Base interactions energy: -383.227 where: short stacking energy: -132.211 Base-Backbone interact. energy: -0.610 local terms energy: -117.057686 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -487.822134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.822134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.072737 (E_RNA) where: Base-Base interactions energy: -370.147 where: short stacking energy: -137.703 Base-Backbone interact. energy: -0.271 local terms energy: -121.654632 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -613.639198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.639198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.856288 (E_RNA) where: Base-Base interactions energy: -446.980 where: short stacking energy: -171.414 Base-Backbone interact. energy: -0.003 local terms energy: -166.994562 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -599.990726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.990726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.138352 (E_RNA) where: Base-Base interactions energy: -440.853 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.003 local terms energy: -160.404478 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -563.635863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.635863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975326 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.312 local terms energy: -137.657772 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -555.873717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.873717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.780720 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -155.749 Base-Backbone interact. energy: 0.840 local terms energy: -139.624769 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -43.124 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -542.248978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.248978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.011424 (E_RNA) where: Base-Base interactions energy: -404.169 where: short stacking energy: -141.272 Base-Backbone interact. energy: -1.795 local terms energy: -137.047031 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -538.341695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.959734 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.523 local terms energy: -132.345603 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -529.261834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.261834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.679639 (E_RNA) where: Base-Base interactions energy: -386.982 where: short stacking energy: -146.823 Base-Backbone interact. energy: 0.579 local terms energy: -144.276606 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -39.199 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -529.777614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.777614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.762878 (E_RNA) where: Base-Base interactions energy: -392.050 where: short stacking energy: -146.049 Base-Backbone interact. energy: 0.320 local terms energy: -139.032940 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -37.276 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: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -500.920842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.920842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.387822 (E_RNA) where: Base-Base interactions energy: -374.935 where: short stacking energy: -129.938 Base-Backbone interact. energy: 1.347 local terms energy: -127.814019 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -34.828 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -475.379962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.379962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.630294 (E_RNA) where: Base-Base interactions energy: -348.043 where: short stacking energy: -126.373 Base-Backbone interact. energy: 1.461 local terms energy: -130.048720 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -596.912963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.912963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.072441 (E_RNA) where: Base-Base interactions energy: -432.344 where: short stacking energy: -166.124 Base-Backbone interact. energy: -0.002 local terms energy: -165.537343 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -600.743821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.171720 (E_RNA) where: Base-Base interactions energy: -433.971 where: short stacking energy: -164.038 Base-Backbone interact. energy: -0.001 local terms energy: -168.301794 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -566.142646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.142646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.272535 (E_RNA) where: Base-Base interactions energy: -421.130 where: short stacking energy: -149.719 Base-Backbone interact. energy: 0.529 local terms energy: -145.671035 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -565.640312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.640312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.715975 (E_RNA) where: Base-Base interactions energy: -430.711 where: short stacking energy: -158.139 Base-Backbone interact. energy: 0.894 local terms energy: -135.898296 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -559.269874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.269874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.479972 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -150.812 Base-Backbone interact. energy: 0.686 local terms energy: -148.977417 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -538.823983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.823983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.372884 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.665 local terms energy: -139.116572 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -539.224907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.224907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.196394 (E_RNA) where: Base-Base interactions energy: -401.416 where: short stacking energy: -141.067 Base-Backbone interact. energy: -1.122 local terms energy: -137.658366 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -514.142098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.142098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.762514 (E_RNA) where: Base-Base interactions energy: -386.053 where: short stacking energy: -138.959 Base-Backbone interact. energy: 0.016 local terms energy: -131.725568 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -38.088 Dist. restrs. and SS energy: 3.620 (S_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: 98 Temperature: 1.300000 Total energy: -475.505316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.505316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.868184 (E_RNA) where: Base-Base interactions energy: -355.565 where: short stacking energy: -135.332 Base-Backbone interact. energy: -0.739 local terms energy: -121.564342 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -35.805 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: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -500.787609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.787609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.044662 (E_RNA) where: Base-Base interactions energy: -380.686 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.918 local terms energy: -121.440640 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -38.602 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: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -597.152228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.152228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.561274 (E_RNA) where: Base-Base interactions energy: -435.565 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.003 local terms energy: -161.992946 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -49.918 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: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -609.206333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.206333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.303550 (E_RNA) where: Base-Base interactions energy: -455.003 where: short stacking energy: -168.429 Base-Backbone interact. energy: -0.042 local terms energy: -154.258472 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -47.358 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: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -566.709282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.709282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.922004 (E_RNA) where: Base-Base interactions energy: -423.191 where: short stacking energy: -157.982 Base-Backbone interact. energy: 1.003 local terms energy: -144.734404 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -559.225361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.225361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.845979 (E_RNA) where: Base-Base interactions energy: -417.319 where: short stacking energy: -152.661 Base-Backbone interact. energy: 0.979 local terms energy: -143.506112 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -41.452 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: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -546.919813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.919813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.475098 (E_RNA) where: Base-Base interactions energy: -403.446 where: short stacking energy: -151.091 Base-Backbone interact. energy: 1.232 local terms energy: -146.261163 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -42.564 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: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -542.829548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.829548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.303872 (E_RNA) where: Base-Base interactions energy: -398.288 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.913 local terms energy: -144.103441 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -40.011 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: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -535.313666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.313666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.651638 (E_RNA) where: Base-Base interactions energy: -392.967 where: short stacking energy: -151.567 Base-Backbone interact. energy: -0.991 local terms energy: -142.693871 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -40.900 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: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -472.024656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.024656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.894711 (E_RNA) where: Base-Base interactions energy: -354.646 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.308 local terms energy: -120.940754 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 3.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -520.029980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.029980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.263422 (E_RNA) where: Base-Base interactions energy: -394.407 where: short stacking energy: -143.040 Base-Backbone interact. energy: -0.153 local terms energy: -126.703682 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -490.299021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.299021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.265919 (E_RNA) where: Base-Base interactions energy: -365.404 where: short stacking energy: -138.898 Base-Backbone interact. energy: -1.198 local terms energy: -128.663916 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -602.056672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.056672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.242540 (E_RNA) where: Base-Base interactions energy: -446.575 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.002 local terms energy: -155.666248 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -610.727707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.727707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.001022 (E_RNA) where: Base-Base interactions energy: -445.707 where: short stacking energy: -169.091 Base-Backbone interact. energy: -0.041 local terms energy: -165.252880 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -50.767 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -548.623947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.623947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.592314 (E_RNA) where: Base-Base interactions energy: -405.014 where: short stacking energy: -147.565 Base-Backbone interact. energy: -2.073 local terms energy: -142.504856 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -42.999 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: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -549.628945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.628945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.047123 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -155.030 Base-Backbone interact. energy: 6.505 local terms energy: -143.902623 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -38.537 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: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -557.865601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.865601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.436589 (E_RNA) where: Base-Base interactions energy: -413.813 where: short stacking energy: -156.832 Base-Backbone interact. energy: 0.812 local terms energy: -145.435415 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -41.366 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -535.841968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.841968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.619428 (E_RNA) where: Base-Base interactions energy: -402.973 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.016 local terms energy: -133.630234 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -40.239 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -528.366695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.366695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.738134 (E_RNA) where: Base-Base interactions energy: -392.744 where: short stacking energy: -144.520 Base-Backbone interact. energy: 1.966 local terms energy: -138.959652 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -475.470440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.470440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.386716 (E_RNA) where: Base-Base interactions energy: -362.318 where: short stacking energy: -129.545 Base-Backbone interact. energy: 0.437 local terms energy: -117.505450 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -520.011260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.011260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913128 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -142.139 Base-Backbone interact. energy: -0.423 local terms energy: -126.556775 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -8.057 flat angles C4'-P-C4' energy: -35.595 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -519.369028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.369028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.000295 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -149.847 Base-Backbone interact. energy: -1.130 local terms energy: -128.904593 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -39.713 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: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -607.189561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.189561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.292738 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.000 local terms energy: -164.922897 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -596.879362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.879362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.116423 (E_RNA) where: Base-Base interactions energy: -429.388 where: short stacking energy: -163.937 Base-Backbone interact. energy: -0.043 local terms energy: -167.685405 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -565.363806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.363806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.961209 (E_RNA) where: Base-Base interactions energy: -411.996 where: short stacking energy: -152.973 Base-Backbone interact. energy: 1.028 local terms energy: -155.992882 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -41.040 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: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -556.083670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.083670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.788088 (E_RNA) where: Base-Base interactions energy: -419.078 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.639 local terms energy: -137.071170 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -559.841645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.841645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.382963 (E_RNA) where: Base-Base interactions energy: -412.625 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.527 local terms energy: -147.231380 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -40.291 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: 8 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -540.135354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.135354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.444326 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -151.742 Base-Backbone interact. energy: 1.480 local terms energy: -141.465174 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -536.647449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.647449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.970270 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -142.650 Base-Backbone interact. energy: 2.688 local terms energy: -136.008989 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -37.839 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -513.010443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.010443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.523471 (E_RNA) where: Base-Base interactions energy: -381.619 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.376 local terms energy: -132.529299 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -40.558 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -463.674186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.674186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.003550 (E_RNA) where: Base-Base interactions energy: -351.232 where: short stacking energy: -126.839 Base-Backbone interact. energy: -0.016 local terms energy: -117.001970 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -521.550886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.550886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.443497 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -142.573 Base-Backbone interact. energy: 0.537 local terms energy: -129.689650 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -38.887 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: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -594.795834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.795834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.896276 (E_RNA) where: Base-Base interactions energy: -440.007 where: short stacking energy: -161.265 Base-Backbone interact. energy: -0.001 local terms energy: -154.888804 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -602.070260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.070260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627218 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.002 local terms energy: -166.709795 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -560.847025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.847025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.560153 (E_RNA) where: Base-Base interactions energy: -409.308 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.690 local terms energy: -151.562998 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -39.665 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -552.363660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.363660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.783315 (E_RNA) where: Base-Base interactions energy: -409.892 where: short stacking energy: -153.094 Base-Backbone interact. energy: -1.020 local terms energy: -142.871329 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -41.251 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: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -547.432612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.432612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.124942 (E_RNA) where: Base-Base interactions energy: -404.993 where: short stacking energy: -146.890 Base-Backbone interact. energy: 0.330 local terms energy: -143.461235 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -542.203544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.203544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.126849 (E_RNA) where: Base-Base interactions energy: -404.656 where: short stacking energy: -146.177 Base-Backbone interact. energy: -1.047 local terms energy: -137.424252 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -40.122 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -533.067408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.067408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.674486 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -142.070 Base-Backbone interact. energy: -1.058 local terms energy: -143.507608 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -516.513842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.513842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.312694 (E_RNA) where: Base-Base interactions energy: -381.294 where: short stacking energy: -138.636 Base-Backbone interact. energy: -1.207 local terms energy: -134.810969 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -37.154 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -522.445259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.445259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.712699 (E_RNA) where: Base-Base interactions energy: -401.501 where: short stacking energy: -146.814 Base-Backbone interact. energy: 3.675 local terms energy: -124.887143 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -40.364 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: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -437.150739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.150739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.456660 (E_RNA) where: Base-Base interactions energy: -326.039 where: short stacking energy: -114.630 Base-Backbone interact. energy: 0.431 local terms energy: -114.849371 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -27.631 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: 1, replica: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -607.909832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.909832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.036245 (E_RNA) where: Base-Base interactions energy: -441.704 where: short stacking energy: -170.089 Base-Backbone interact. energy: -0.001 local terms energy: -166.450601 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -51.754 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -596.064622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.064622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.200883 (E_RNA) where: Base-Base interactions energy: -449.381 where: short stacking energy: -167.483 Base-Backbone interact. energy: -0.004 local terms energy: -147.066475 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -557.881963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.881963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.341959 (E_RNA) where: Base-Base interactions energy: -412.355 where: short stacking energy: -147.365 Base-Backbone interact. energy: 0.257 local terms energy: -146.243744 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -38.514 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: 103 Temperature: 1.050000 Total energy: -560.693651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.693651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.690060 (E_RNA) where: Base-Base interactions energy: -412.235 where: short stacking energy: -154.006 Base-Backbone interact. energy: -0.557 local terms energy: -148.897846 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -40.005 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: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -554.701402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.701402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.066747 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -150.498 Base-Backbone interact. energy: 0.886 local terms energy: -150.247751 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -39.210 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: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -541.705444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.705444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.432639 (E_RNA) where: Base-Base interactions energy: -418.850 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.319 local terms energy: -123.264309 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -39.122 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -521.154877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.154877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.390303 (E_RNA) where: Base-Base interactions energy: -398.675 where: short stacking energy: -150.130 Base-Backbone interact. energy: 0.448 local terms energy: -124.163443 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -525.613032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.613032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.302334 (E_RNA) where: Base-Base interactions energy: -397.724 where: short stacking energy: -144.070 Base-Backbone interact. energy: -0.219 local terms energy: -128.359317 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -526.827927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.827927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.175245 (E_RNA) where: Base-Base interactions energy: -384.052 where: short stacking energy: -141.942 Base-Backbone interact. energy: 0.052 local terms energy: -147.175270 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -43.469 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -447.827872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.827872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.587696 (E_RNA) where: Base-Base interactions energy: -333.826 where: short stacking energy: -128.569 Base-Backbone interact. energy: 1.113 local terms energy: -121.875317 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -604.314879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.314879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.544525 (E_RNA) where: Base-Base interactions energy: -444.828 where: short stacking energy: -169.858 Base-Backbone interact. energy: -0.001 local terms energy: -159.922076 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -599.427441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.427441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.713685 (E_RNA) where: Base-Base interactions energy: -438.736 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.001 local terms energy: -164.163566 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -553.653713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.653713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241713 (E_RNA) where: Base-Base interactions energy: -408.245 where: short stacking energy: -150.575 Base-Backbone interact. energy: -1.867 local terms energy: -147.128863 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -576.200643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.200643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.670041 (E_RNA) where: Base-Base interactions energy: -434.430 where: short stacking energy: -161.027 Base-Backbone interact. energy: 0.452 local terms energy: -142.693003 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -557.510248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.510248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267939 (E_RNA) where: Base-Base interactions energy: -408.273 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.788 local terms energy: -149.207611 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -39.745 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -566.037165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.037165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.647885 (E_RNA) where: Base-Base interactions energy: -414.755 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.754 local terms energy: -151.138796 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -35.884 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -40.681 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: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -521.543154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.543154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.791227 (E_RNA) where: Base-Base interactions energy: -389.417 where: short stacking energy: -140.931 Base-Backbone interact. energy: 1.930 local terms energy: -135.304682 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -517.960101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.960101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.976272 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -147.724 Base-Backbone interact. energy: 0.803 local terms energy: -127.765221 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -37.934 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: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -458.122681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.122681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.648914 (E_RNA) where: Base-Base interactions energy: -345.239 where: short stacking energy: -124.556 Base-Backbone interact. energy: 1.123 local terms energy: -120.532510 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -499.051967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.051967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.277568 (E_RNA) where: Base-Base interactions energy: -375.723 where: short stacking energy: -132.693 Base-Backbone interact. energy: -0.082 local terms energy: -124.473086 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -600.756545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.756545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.038902 (E_RNA) where: Base-Base interactions energy: -446.525 where: short stacking energy: -167.350 Base-Backbone interact. energy: -0.005 local terms energy: -154.508133 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -47.426 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -606.916049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.916049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.267758 (E_RNA) where: Base-Base interactions energy: -447.586 where: short stacking energy: -170.895 Base-Backbone interact. energy: -0.206 local terms energy: -159.741515 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -563.076619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.076619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.501202 (E_RNA) where: Base-Base interactions energy: -418.808 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.606 local terms energy: -144.087104 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -39.576 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: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -574.863725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.863725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.535033 (E_RNA) where: Base-Base interactions energy: -426.547 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.279 local terms energy: -148.708624 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -43.071 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: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -541.613234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.613234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.933214 (E_RNA) where: Base-Base interactions energy: -397.904 where: short stacking energy: -142.800 Base-Backbone interact. energy: 0.512 local terms energy: -145.540991 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -40.308 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: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -544.994009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.168974 (E_RNA) where: Base-Base interactions energy: -401.774 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.587 local terms energy: -144.807674 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -44.019 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -517.265624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.265624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.049947 (E_RNA) where: Base-Base interactions energy: -377.507 where: short stacking energy: -137.450 Base-Backbone interact. energy: -0.728 local terms energy: -140.814295 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -522.455614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.455614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.973408 (E_RNA) where: Base-Base interactions energy: -388.265 where: short stacking energy: -141.455 Base-Backbone interact. energy: -1.313 local terms energy: -134.395372 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -38.900 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: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -449.020510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.020510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.090630 (E_RNA) where: Base-Base interactions energy: -343.592 where: short stacking energy: -118.838 Base-Backbone interact. energy: -0.184 local terms energy: -108.314786 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -28.936 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -499.527310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.527310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.661255 (E_RNA) where: Base-Base interactions energy: -372.090 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.821 local terms energy: -127.749963 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -607.984745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.984745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.035044 (E_RNA) where: Base-Base interactions energy: -442.613 where: short stacking energy: -174.074 Base-Backbone interact. energy: -0.001 local terms energy: -165.421222 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -50.631 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: 9 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -591.552420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.552420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.885723 (E_RNA) where: Base-Base interactions energy: -436.348 where: short stacking energy: -159.771 Base-Backbone interact. energy: -0.001 local terms energy: -155.536409 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -567.715577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.715577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.677004 (E_RNA) where: Base-Base interactions energy: -416.409 where: short stacking energy: -157.965 Base-Backbone interact. energy: 0.140 local terms energy: -152.408326 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -43.253 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: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -556.515216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.515216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.433622 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -158.739 Base-Backbone interact. energy: 1.052 local terms energy: -135.553621 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -39.729 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: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -544.999816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.999816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.583716 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -151.424 Base-Backbone interact. energy: -0.812 local terms energy: -137.055332 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -540.928805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.928805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.105386 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -150.143 Base-Backbone interact. energy: 0.481 local terms energy: -138.573317 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -40.181 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: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -529.719996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.719996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.117194 (E_RNA) where: Base-Base interactions energy: -398.393 where: short stacking energy: -135.657 Base-Backbone interact. energy: -0.882 local terms energy: -130.842146 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -524.470493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.470493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.936868 (E_RNA) where: Base-Base interactions energy: -391.694 where: short stacking energy: -145.856 Base-Backbone interact. energy: 0.279 local terms energy: -134.521069 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -504.474146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.474146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.945394 (E_RNA) where: Base-Base interactions energy: -368.717 where: short stacking energy: -128.659 Base-Backbone interact. energy: -0.757 local terms energy: -136.471578 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -439.647902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.647902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.814843 (E_RNA) where: Base-Base interactions energy: -337.387 where: short stacking energy: -127.378 Base-Backbone interact. energy: 1.594 local terms energy: -115.711494 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -29.459 Dist. restrs. and SS energy: 11.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -608.835530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.835530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.977632 (E_RNA) where: Base-Base interactions energy: -446.503 where: short stacking energy: -169.202 Base-Backbone interact. energy: -0.001 local terms energy: -162.474113 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -49.343 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: 107 Temperature: 0.950000 Total energy: -586.779452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.779452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.089359 (E_RNA) where: Base-Base interactions energy: -432.302 where: short stacking energy: -163.171 Base-Backbone interact. energy: -0.153 local terms energy: -154.634446 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -564.155916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.155916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.628018 (E_RNA) where: Base-Base interactions energy: -415.137 where: short stacking energy: -156.394 Base-Backbone interact. energy: -0.309 local terms energy: -149.182093 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -41.850 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: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -552.653604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.653604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.228897 (E_RNA) where: Base-Base interactions energy: -407.908 where: short stacking energy: -146.144 Base-Backbone interact. energy: 5.136 local terms energy: -150.456692 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -540.576198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.576198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.486288 (E_RNA) where: Base-Base interactions energy: -399.899 where: short stacking energy: -148.036 Base-Backbone interact. energy: 0.404 local terms energy: -141.991842 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -41.215 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: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -554.491847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.491847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.374203 (E_RNA) where: Base-Base interactions energy: -405.878 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.426 local terms energy: -149.070172 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -41.497 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: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -530.001341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.001341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.547068 (E_RNA) where: Base-Base interactions energy: -396.812 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.109 local terms energy: -133.685720 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -40.611 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -516.979350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.979350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.212121 (E_RNA) where: Base-Base interactions energy: -379.450 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.554 local terms energy: -140.208578 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -517.524419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.524419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.077031 (E_RNA) where: Base-Base interactions energy: -390.298 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.958 local terms energy: -126.821253 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -443.630223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.630223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.662015 (E_RNA) where: Base-Base interactions energy: -333.513 where: short stacking energy: -120.141 Base-Backbone interact. energy: 2.318 local terms energy: -115.466338 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -33.724 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: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -610.446859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.446859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.615648 (E_RNA) where: Base-Base interactions energy: -437.838 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.000 local terms energy: -172.777026 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -29.453 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -599.371865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.371865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.429759 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.042 local terms energy: -166.022233 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.969 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -565.816469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.816469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.547309 (E_RNA) where: Base-Base interactions energy: -418.439 where: short stacking energy: -152.181 Base-Backbone interact. energy: -1.523 local terms energy: -146.584682 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -33.010 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -39.961 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: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -546.245848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.245848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.119208 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -152.983 Base-Backbone interact. energy: 0.171 local terms energy: -138.905777 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -39.889 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: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -553.900862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.900862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.707381 (E_RNA) where: Base-Base interactions energy: -419.243 where: short stacking energy: -151.609 Base-Backbone interact. energy: 0.920 local terms energy: -136.383745 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -39.034 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: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -545.323034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.323034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.079419 (E_RNA) where: Base-Base interactions energy: -405.750 where: short stacking energy: -145.517 Base-Backbone interact. energy: 0.002 local terms energy: -140.330616 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -36.297 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -530.403311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.403311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.761243 (E_RNA) where: Base-Base interactions energy: -407.607 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.026 local terms energy: -123.128468 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -515.660234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.660234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.758946 (E_RNA) where: Base-Base interactions energy: -383.275 where: short stacking energy: -138.881 Base-Backbone interact. energy: -0.250 local terms energy: -134.234700 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -17.050 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -503.015143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.015143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.114508 (E_RNA) where: Base-Base interactions energy: -377.958 where: short stacking energy: -130.365 Base-Backbone interact. energy: 0.243 local terms energy: -127.399733 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 2.099 (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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -448.569897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.569897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.504927 (E_RNA) where: Base-Base interactions energy: -324.528 where: short stacking energy: -124.375 Base-Backbone interact. energy: -0.076 local terms energy: -129.901369 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -615.157082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.157082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.331227 (E_RNA) where: Base-Base interactions energy: -452.168 where: short stacking energy: -175.039 Base-Backbone interact. energy: -0.000 local terms energy: -163.163561 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -601.349562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.349562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.546980 (E_RNA) where: Base-Base interactions energy: -432.174 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.239 local terms energy: -169.133208 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -569.630216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.790544 (E_RNA) where: Base-Base interactions energy: -424.336 where: short stacking energy: -150.407 Base-Backbone interact. energy: -0.107 local terms energy: -145.347475 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -40.763 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: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -560.592170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.592170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.079314 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -147.988 Base-Backbone interact. energy: -1.118 local terms energy: -141.775570 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -39.929 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -548.898913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.898913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.219296 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -148.530 Base-Backbone interact. energy: 0.576 local terms energy: -146.373885 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -538.045002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.045002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.165247 (E_RNA) where: Base-Base interactions energy: -399.293 where: short stacking energy: -146.144 Base-Backbone interact. energy: -0.314 local terms energy: -139.558767 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -43.979 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: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -516.480674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.480674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.913622 (E_RNA) where: Base-Base interactions energy: -380.634 where: short stacking energy: -149.403 Base-Backbone interact. energy: 0.449 local terms energy: -138.728843 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 2.433 (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: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -506.373156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.373156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.115908 (E_RNA) where: Base-Base interactions energy: -385.651 where: short stacking energy: -140.305 Base-Backbone interact. energy: 0.791 local terms energy: -127.256316 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -490.453784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.453784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.658600 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -135.145 Base-Backbone interact. energy: -1.684 local terms energy: -120.713383 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -451.253732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.253732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.933050 (E_RNA) where: Base-Base interactions energy: -340.848 where: short stacking energy: -117.683 Base-Backbone interact. energy: 7.477 local terms energy: -122.562560 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -31.520 Dist. restrs. and SS energy: 4.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -593.350153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.350153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.418851 (E_RNA) where: Base-Base interactions energy: -438.132 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.001 local terms energy: -155.285498 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.507 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: 110 Temperature: 0.950000 Total energy: -606.484773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.484773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.687105 (E_RNA) where: Base-Base interactions energy: -440.891 where: short stacking energy: -170.355 Base-Backbone interact. energy: -0.001 local terms energy: -165.795354 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -561.398068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.398068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.108246 (E_RNA) where: Base-Base interactions energy: -407.551 where: short stacking energy: -146.321 Base-Backbone interact. energy: -0.188 local terms energy: -154.369718 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -559.458801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.458801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.839074 (E_RNA) where: Base-Base interactions energy: -413.389 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.484 local terms energy: -145.966888 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -40.747 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: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -545.270140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.270140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.262659 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -146.133 Base-Backbone interact. energy: 0.027 local terms energy: -138.862826 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -43.024 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: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -543.930858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.930858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.132835 (E_RNA) where: Base-Base interactions energy: -403.402 where: short stacking energy: -151.038 Base-Backbone interact. energy: -1.288 local terms energy: -140.442987 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -44.374 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -524.841306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.841306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.025773 (E_RNA) where: Base-Base interactions energy: -398.240 where: short stacking energy: -147.886 Base-Backbone interact. energy: -1.433 local terms energy: -126.353154 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -37.746 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: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -518.764305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.764305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.651853 (E_RNA) where: Base-Base interactions energy: -384.794 where: short stacking energy: -143.953 Base-Backbone interact. energy: -0.937 local terms energy: -134.921094 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -41.043 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: 110 Temperature: 1.300000 Total energy: -497.445080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.445080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.265522 (E_RNA) where: Base-Base interactions energy: -375.495 where: short stacking energy: -138.282 Base-Backbone interact. energy: 0.694 local terms energy: -128.213798 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -456.029288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.029288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.610562 (E_RNA) where: Base-Base interactions energy: -331.104 where: short stacking energy: -129.687 Base-Backbone interact. energy: 0.811 local terms energy: -131.317618 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -592.506415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.506415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553616 (E_RNA) where: Base-Base interactions energy: -435.890 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.242 local terms energy: -156.421524 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -47.233 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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -604.462478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.462478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.880611 (E_RNA) where: Base-Base interactions energy: -440.048 where: short stacking energy: -167.324 Base-Backbone interact. energy: -0.041 local terms energy: -164.791667 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -573.879044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.879044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.518597 (E_RNA) where: Base-Base interactions energy: -422.883 where: short stacking energy: -150.425 Base-Backbone interact. energy: 0.639 local terms energy: -152.274909 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -37.699 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: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -544.042716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.042716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.010621 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.074 local terms energy: -139.579151 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -41.448 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -554.301563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.301563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.471453 (E_RNA) where: Base-Base interactions energy: -408.697 where: short stacking energy: -152.537 Base-Backbone interact. energy: -1.257 local terms energy: -145.517193 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -41.221 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: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -541.874675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.874675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.007725 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -141.712 Base-Backbone interact. energy: 3.209 local terms energy: -135.774844 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -519.497991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.497991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.339106 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -146.007 Base-Backbone interact. energy: 0.200 local terms energy: -131.450833 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -503.032434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.032434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.203906 (E_RNA) where: Base-Base interactions energy: -373.270 where: short stacking energy: -138.067 Base-Backbone interact. energy: 1.052 local terms energy: -134.056934 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -510.787352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.787352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809578 (E_RNA) where: Base-Base interactions energy: -374.724 where: short stacking energy: -136.855 Base-Backbone interact. energy: 4.002 local terms energy: -141.087451 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -39.747 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: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -430.887718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.887718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.839502 (E_RNA) where: Base-Base interactions energy: -329.200 where: short stacking energy: -122.694 Base-Backbone interact. energy: 0.362 local terms energy: -106.000747 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -607.629037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.629037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.822883 (E_RNA) where: Base-Base interactions energy: -449.505 where: short stacking energy: -175.655 Base-Backbone interact. energy: -0.000 local terms energy: -158.317996 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -49.204 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: 112 Temperature: 0.950000 Total energy: -587.546504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.546504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.835901 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.229 local terms energy: -157.264967 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -556.252779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.252779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.881271 (E_RNA) where: Base-Base interactions energy: -404.865 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.674 local terms energy: -151.342364 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -42.697 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: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -557.691659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.422805 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -152.715 Base-Backbone interact. energy: 0.923 local terms energy: -145.304213 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -42.774 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: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -551.911934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.976496 (E_RNA) where: Base-Base interactions energy: -402.082 where: short stacking energy: -149.292 Base-Backbone interact. energy: -1.572 local terms energy: -149.322201 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -40.300 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -552.480677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.480677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.699727 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -142.458 Base-Backbone interact. energy: -0.736 local terms energy: -141.333839 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -41.385 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -525.897982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.897982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.883973 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -147.176 Base-Backbone interact. energy: 1.090 local terms energy: -132.732052 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -41.107 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: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -517.231542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.231542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.652009 (E_RNA) where: Base-Base interactions energy: -383.011 where: short stacking energy: -142.083 Base-Backbone interact. energy: -0.484 local terms energy: -136.156946 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -512.685743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.685743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.440243 (E_RNA) where: Base-Base interactions energy: -386.748 where: short stacking energy: -136.698 Base-Backbone interact. energy: -0.089 local terms energy: -126.603039 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -38.208 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -433.217550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.217550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.596051 (E_RNA) where: Base-Base interactions energy: -327.499 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.197 local terms energy: -109.900355 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -30.098 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -618.495549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.495549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.528493 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -173.233 Base-Backbone interact. energy: -0.007 local terms energy: -169.773701 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -593.168193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.168193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.734171 (E_RNA) where: Base-Base interactions energy: -439.541 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.004 local terms energy: -154.189588 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.307 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: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -564.090871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.090871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.517342 (E_RNA) where: Base-Base interactions energy: -422.061 where: short stacking energy: -153.334 Base-Backbone interact. energy: 0.534 local terms energy: -142.990784 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -38.224 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -554.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602665 (E_RNA) where: Base-Base interactions energy: -412.686 where: short stacking energy: -148.451 Base-Backbone interact. energy: -1.001 local terms energy: -140.914878 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -554.195061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.195061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.338070 (E_RNA) where: Base-Base interactions energy: -413.653 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.973 local terms energy: -140.712069 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -41.446 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: 6, replica: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -515.352160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.352160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.015069 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -135.432 Base-Backbone interact. energy: 1.627 local terms energy: -137.013252 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -544.598688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.598688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.248493 (E_RNA) where: Base-Base interactions energy: -411.381 where: short stacking energy: -151.027 Base-Backbone interact. energy: -0.829 local terms energy: -134.039382 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -41.697 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: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -494.873217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.873217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.685885 (E_RNA) where: Base-Base interactions energy: -375.262 where: short stacking energy: -134.999 Base-Backbone interact. energy: 0.703 local terms energy: -121.126579 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -39.600 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -511.834586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.834586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.493114 (E_RNA) where: Base-Base interactions energy: -383.082 where: short stacking energy: -140.528 Base-Backbone interact. energy: -0.949 local terms energy: -128.461893 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -35.915 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: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -441.613255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.613255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.087329 (E_RNA) where: Base-Base interactions energy: -333.587 where: short stacking energy: -120.008 Base-Backbone interact. energy: -0.934 local terms energy: -111.565911 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -596.155888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.155888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.654573 (E_RNA) where: Base-Base interactions energy: -432.421 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.091 local terms energy: -164.142615 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -605.427277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.427277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.783601 (E_RNA) where: Base-Base interactions energy: -441.007 where: short stacking energy: -173.298 Base-Backbone interact. energy: -0.001 local terms energy: -164.776199 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -553.568598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.568598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.662752 (E_RNA) where: Base-Base interactions energy: -406.832 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.214 local terms energy: -146.617643 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -43.091 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -560.556494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.556494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.117717 (E_RNA) where: Base-Base interactions energy: -416.563 where: short stacking energy: -154.539 Base-Backbone interact. energy: 0.139 local terms energy: -144.693883 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -551.006665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.006665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.435700 (E_RNA) where: Base-Base interactions energy: -410.840 where: short stacking energy: -150.240 Base-Backbone interact. energy: -0.874 local terms energy: -140.721870 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -37.093 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: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -535.913007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.913007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.893468 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -149.636 Base-Backbone interact. energy: -0.245 local terms energy: -129.485549 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -544.491371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.491371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.319295 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -151.475 Base-Backbone interact. energy: -2.010 local terms energy: -131.540177 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -39.430 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -503.453545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.453545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.499511 (E_RNA) where: Base-Base interactions energy: -376.082 where: short stacking energy: -141.595 Base-Backbone interact. energy: 1.007 local terms energy: -130.423994 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -39.290 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: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -496.788186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.788186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.316303 (E_RNA) where: Base-Base interactions energy: -368.803 where: short stacking energy: -131.317 Base-Backbone interact. energy: 0.511 local terms energy: -131.024015 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -35.167 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: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -434.750045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.750045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.244403 (E_RNA) where: Base-Base interactions energy: -326.015 where: short stacking energy: -120.130 Base-Backbone interact. energy: -0.170 local terms energy: -116.058960 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 7.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -600.052579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.052579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121475 (E_RNA) where: Base-Base interactions energy: -442.996 where: short stacking energy: -170.038 Base-Backbone interact. energy: -0.130 local terms energy: -159.493834 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.499 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -614.349547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.349547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.452670 (E_RNA) where: Base-Base interactions energy: -447.491 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.002 local terms energy: -166.960436 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -551.451433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.451433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.795654 (E_RNA) where: Base-Base interactions energy: -413.454 where: short stacking energy: -148.206 Base-Backbone interact. energy: 1.536 local terms energy: -139.877465 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -565.434985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.434985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.776699 (E_RNA) where: Base-Base interactions energy: -416.854 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.342 local terms energy: -148.580140 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -548.128466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.128466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.559599 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.038 local terms energy: -139.131328 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -536.792191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.792191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.587196 (E_RNA) where: Base-Base interactions energy: -391.841 where: short stacking energy: -139.146 Base-Backbone interact. energy: 0.081 local terms energy: -145.827370 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -41.507 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: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -547.377273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.377273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.800511 (E_RNA) where: Base-Base interactions energy: -413.818 where: short stacking energy: -146.798 Base-Backbone interact. energy: -0.128 local terms energy: -133.854858 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -510.033381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.033381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.058658 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -135.761 Base-Backbone interact. energy: 1.141 local terms energy: -135.284876 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -495.740124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.740124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.261270 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -135.693 Base-Backbone interact. energy: 0.411 local terms energy: -126.667883 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -421.205337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.205337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.569269 (E_RNA) where: Base-Base interactions energy: -334.976 where: short stacking energy: -116.031 Base-Backbone interact. energy: -0.348 local terms energy: -93.245207 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -11.156 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -27.947 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -606.649261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.649261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.770207 (E_RNA) where: Base-Base interactions energy: -442.324 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.000 local terms energy: -164.446164 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.320 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -599.354310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.560845 (E_RNA) where: Base-Base interactions energy: -432.370 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.171 local terms energy: -168.038014 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -553.757133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.757133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955806 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.682 local terms energy: -140.947287 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -546.320288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.320288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.932094 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -146.591 Base-Backbone interact. energy: -0.655 local terms energy: -143.083493 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -562.674565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.674565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.028980 (E_RNA) where: Base-Base interactions energy: -424.395 where: short stacking energy: -148.600 Base-Backbone interact. energy: 2.848 local terms energy: -141.481630 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -547.378062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.378062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.796929 (E_RNA) where: Base-Base interactions energy: -407.951 where: short stacking energy: -152.321 Base-Backbone interact. energy: -1.497 local terms energy: -138.348440 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -38.563 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: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -533.651771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.651771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.185711 (E_RNA) where: Base-Base interactions energy: -385.968 where: short stacking energy: -137.484 Base-Backbone interact. energy: -0.046 local terms energy: -149.172063 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -39.440 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: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -534.512782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.512782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.965874 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.308 local terms energy: -132.217783 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -501.280991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.280991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.675653 (E_RNA) where: Base-Base interactions energy: -393.015 where: short stacking energy: -143.194 Base-Backbone interact. energy: -0.080 local terms energy: -111.580817 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -9.574 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -443.206184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.206184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.241119 (E_RNA) where: Base-Base interactions energy: -327.843 where: short stacking energy: -110.120 Base-Backbone interact. energy: -0.329 local terms energy: -119.068722 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -601.801452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.050186 (E_RNA) where: Base-Base interactions energy: -439.848 where: short stacking energy: -171.109 Base-Backbone interact. energy: -0.001 local terms energy: -162.200778 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -601.526333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.526333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.719082 (E_RNA) where: Base-Base interactions energy: -439.890 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.002 local terms energy: -161.826766 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -553.711169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.711169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.171452 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.522 local terms energy: -141.484147 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -40.905 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: 117 Temperature: 1.050000 Total energy: -565.657617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.657617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.987139 (E_RNA) where: Base-Base interactions energy: -423.135 where: short stacking energy: -152.636 Base-Backbone interact. energy: 0.903 local terms energy: -143.754766 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -39.596 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -540.529411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.529411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.888318 (E_RNA) where: Base-Base interactions energy: -410.615 where: short stacking energy: -149.461 Base-Backbone interact. energy: 1.926 local terms energy: -132.198755 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -533.941703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.941703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.989376 (E_RNA) where: Base-Base interactions energy: -386.870 where: short stacking energy: -135.888 Base-Backbone interact. energy: 1.802 local terms energy: -149.920698 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -40.883 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: 117 Temperature: 1.200000 Total energy: -539.253362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.253362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.496491 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.929 local terms energy: -141.111982 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -39.144 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: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -521.320571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.320571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.793360 (E_RNA) where: Base-Base interactions energy: -390.007 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.141 local terms energy: -132.645569 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -36.851 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -512.168886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.168886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.428808 (E_RNA) where: Base-Base interactions energy: -383.284 where: short stacking energy: -144.706 Base-Backbone interact. energy: 0.772 local terms energy: -133.916471 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 4.260 (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: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -428.632563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.632563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.471801 (E_RNA) where: Base-Base interactions energy: -307.231 where: short stacking energy: -111.119 Base-Backbone interact. energy: -0.669 local terms energy: -127.572170 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -606.327991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.327991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.673563 (E_RNA) where: Base-Base interactions energy: -439.553 where: short stacking energy: -165.302 Base-Backbone interact. energy: -0.001 local terms energy: -167.120053 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -610.195398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.195398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.285663 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -168.628 Base-Backbone interact. energy: -0.042 local terms energy: -167.784993 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -565.878211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.878211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711821 (E_RNA) where: Base-Base interactions energy: -413.357 where: short stacking energy: -152.275 Base-Backbone interact. energy: -1.864 local terms energy: -151.490734 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -41.354 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -560.561418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.059214 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.834 local terms energy: -145.055910 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -42.717 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -550.583747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.583747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855948 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -149.881 Base-Backbone interact. energy: 1.767 local terms energy: -147.518907 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -523.206855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.206855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.691889 (E_RNA) where: Base-Base interactions energy: -379.930 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.804 local terms energy: -142.957075 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -520.764683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.764683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.359460 (E_RNA) where: Base-Base interactions energy: -384.008 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.302 local terms energy: -137.049041 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -526.542441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.542441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.513672 (E_RNA) where: Base-Base interactions energy: -390.338 where: short stacking energy: -137.889 Base-Backbone interact. energy: -0.648 local terms energy: -136.528122 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -514.214696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.214696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.705046 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -139.975 Base-Backbone interact. energy: 0.538 local terms energy: -127.615189 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -38.409 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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -411.320414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.320414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.963735 (E_RNA) where: Base-Base interactions energy: -308.908 where: short stacking energy: -114.772 Base-Backbone interact. energy: 1.542 local terms energy: -113.596984 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -608.367430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.367430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.646115 (E_RNA) where: Base-Base interactions energy: -447.459 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.004 local terms energy: -163.816861 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.633 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -593.903101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.903101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227514 (E_RNA) where: Base-Base interactions energy: -438.107 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.002 local terms energy: -157.979510 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -563.042013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.042013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.589408 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -146.750 Base-Backbone interact. energy: 0.606 local terms energy: -150.736876 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -554.209858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.209858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.019995 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -148.799 Base-Backbone interact. energy: -0.372 local terms energy: -147.496976 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -40.010 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: 5, replica: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -559.541235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.555565 (E_RNA) where: Base-Base interactions energy: -403.546 where: short stacking energy: -153.905 Base-Backbone interact. energy: 0.224 local terms energy: -158.031049 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -540.794515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.794515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.302242 (E_RNA) where: Base-Base interactions energy: -395.791 where: short stacking energy: -141.789 Base-Backbone interact. energy: 2.931 local terms energy: -148.442206 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -530.352078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.352078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.258918 (E_RNA) where: Base-Base interactions energy: -398.875 where: short stacking energy: -144.262 Base-Backbone interact. energy: 1.041 local terms energy: -136.425197 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 3.907 (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: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -522.120428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.120428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.336318 (E_RNA) where: Base-Base interactions energy: -396.834 where: short stacking energy: -146.498 Base-Backbone interact. energy: 0.002 local terms energy: -127.503941 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -501.331849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.331849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.123081 (E_RNA) where: Base-Base interactions energy: -373.658 where: short stacking energy: -133.827 Base-Backbone interact. energy: -0.038 local terms energy: -130.426740 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -418.894066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.894066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.803095 (E_RNA) where: Base-Base interactions energy: -305.826 where: short stacking energy: -111.725 Base-Backbone interact. energy: 1.700 local terms energy: -119.677289 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -604.660562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.660562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.973021 (E_RNA) where: Base-Base interactions energy: -443.506 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.245 local terms energy: -163.168826 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -597.397908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.397908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.637332 (E_RNA) where: Base-Base interactions energy: -434.785 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.011 local terms energy: -162.841790 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -27.852 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -563.484266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.484266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.845761 (E_RNA) where: Base-Base interactions energy: -414.944 where: short stacking energy: -152.153 Base-Backbone interact. energy: 0.135 local terms energy: -149.037056 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -39.664 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: 120 Temperature: 1.050000 Total energy: -553.373303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.373303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.813462 (E_RNA) where: Base-Base interactions energy: -413.210 where: short stacking energy: -151.939 Base-Backbone interact. energy: 1.203 local terms energy: -141.806803 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -41.632 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -548.831118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.831118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.165815 (E_RNA) where: Base-Base interactions energy: -398.141 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.677 local terms energy: -150.347411 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -37.319 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: 120 Temperature: 1.150000 Total energy: -531.990582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.990582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.778239 (E_RNA) where: Base-Base interactions energy: -404.844 where: short stacking energy: -148.037 Base-Backbone interact. energy: 1.390 local terms energy: -129.324027 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -535.093448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.093448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.555564 (E_RNA) where: Base-Base interactions energy: -405.101 where: short stacking energy: -151.322 Base-Backbone interact. energy: 0.289 local terms energy: -130.743703 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -508.837787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.837787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.249292 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -140.990 Base-Backbone interact. energy: 0.351 local terms energy: -128.331160 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -38.940 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: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -499.112181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.112181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.103798 (E_RNA) where: Base-Base interactions energy: -378.348 where: short stacking energy: -136.441 Base-Backbone interact. energy: 1.063 local terms energy: -122.818589 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -35.272 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -455.185071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.185071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.117219 (E_RNA) where: Base-Base interactions energy: -338.742 where: short stacking energy: -124.856 Base-Backbone interact. energy: -0.970 local terms energy: -125.405918 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 9.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -601.650553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.650553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.879853 (E_RNA) where: Base-Base interactions energy: -443.732 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.000 local terms energy: -158.539358 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -599.451703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.451703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.715833 (E_RNA) where: Base-Base interactions energy: -441.141 where: short stacking energy: -170.035 Base-Backbone interact. energy: -0.123 local terms energy: -159.262490 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -563.796806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390062 (E_RNA) where: Base-Base interactions energy: -422.141 where: short stacking energy: -157.468 Base-Backbone interact. energy: -1.309 local terms energy: -140.939872 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -553.766482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.766482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.465914 (E_RNA) where: Base-Base interactions energy: -408.339 where: short stacking energy: -147.568 Base-Backbone interact. energy: -0.350 local terms energy: -145.776102 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -40.390 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: 6 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -549.448287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.448287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.211056 (E_RNA) where: Base-Base interactions energy: -406.810 where: short stacking energy: -150.404 Base-Backbone interact. energy: -0.882 local terms energy: -142.519576 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -40.793 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: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -544.264257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.264257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.627858 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.316 local terms energy: -138.027091 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -37.824 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: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -537.548281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.548281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.403367 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -145.694 Base-Backbone interact. energy: 0.891 local terms energy: -142.440848 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -514.511132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.511132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.723094 (E_RNA) where: Base-Base interactions energy: -371.348 where: short stacking energy: -140.627 Base-Backbone interact. energy: 0.209 local terms energy: -144.583580 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -40.703 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: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -497.814932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.814932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.273620 (E_RNA) where: Base-Base interactions energy: -376.179 where: short stacking energy: -133.161 Base-Backbone interact. energy: 2.372 local terms energy: -127.465658 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -452.627150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.627150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.997179 (E_RNA) where: Base-Base interactions energy: -339.006 where: short stacking energy: -127.453 Base-Backbone interact. energy: -0.440 local terms energy: -121.551839 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 8.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -602.439904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.439904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.549021 (E_RNA) where: Base-Base interactions energy: -447.492 where: short stacking energy: -172.516 Base-Backbone interact. energy: 1.139 local terms energy: -158.730401 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.534 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -594.024589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.499099 (E_RNA) where: Base-Base interactions energy: -439.499 where: short stacking energy: -170.703 Base-Backbone interact. energy: -0.239 local terms energy: -154.913770 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -571.496248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.496248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366834 (E_RNA) where: Base-Base interactions energy: -418.852 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.305 local terms energy: -153.209323 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -554.257092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.257092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.059318 (E_RNA) where: Base-Base interactions energy: -411.678 where: short stacking energy: -150.667 Base-Backbone interact. energy: 1.073 local terms energy: -144.454594 where: bonds (distance) C4'-P energy: -31.231 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -550.803308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.803308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.999469 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -151.800 Base-Backbone interact. energy: 0.334 local terms energy: -138.716735 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -40.039 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: 6, replica: 6 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -532.913084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.913084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.364417 (E_RNA) where: Base-Base interactions energy: -401.826 where: short stacking energy: -144.668 Base-Backbone interact. energy: -0.506 local terms energy: -131.032590 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -521.311255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.311255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.060802 (E_RNA) where: Base-Base interactions energy: -382.020 where: short stacking energy: -139.125 Base-Backbone interact. energy: -0.205 local terms energy: -142.835403 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -39.916 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -522.105267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.105267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.285457 (E_RNA) where: Base-Base interactions energy: -389.903 where: short stacking energy: -143.891 Base-Backbone interact. energy: -1.724 local terms energy: -130.657824 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -514.311905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.311905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.655956 (E_RNA) where: Base-Base interactions energy: -382.233 where: short stacking energy: -140.512 Base-Backbone interact. energy: -0.591 local terms energy: -132.832027 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -36.458 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: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -457.599841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.599841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.324372 (E_RNA) where: Base-Base interactions energy: -346.243 where: short stacking energy: -125.085 Base-Backbone interact. energy: -0.308 local terms energy: -112.773409 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -603.453670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.453670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.594671 (E_RNA) where: Base-Base interactions energy: -439.025 where: short stacking energy: -164.907 Base-Backbone interact. energy: -0.158 local terms energy: -165.587287 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -569.536030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.536030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.143302 (E_RNA) where: Base-Base interactions energy: -421.171 where: short stacking energy: -148.275 Base-Backbone interact. energy: -1.399 local terms energy: -147.573130 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -38.897 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: 3, replica: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -588.687257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.687257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.176431 (E_RNA) where: Base-Base interactions energy: -432.020 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.290 local terms energy: -157.300418 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -552.838061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.838061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.365741 (E_RNA) where: Base-Base interactions energy: -408.227 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.771 local terms energy: -146.484499 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -543.291676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.291676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.562770 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.916 local terms energy: -140.244933 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -529.826260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.826260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.586656 (E_RNA) where: Base-Base interactions energy: -396.016 where: short stacking energy: -138.669 Base-Backbone interact. energy: 3.925 local terms energy: -138.495244 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -527.014871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.014871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.253728 (E_RNA) where: Base-Base interactions energy: -387.847 where: short stacking energy: -135.922 Base-Backbone interact. energy: -0.247 local terms energy: -139.160348 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -528.635772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.635772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.665822 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -145.671 Base-Backbone interact. energy: 0.617 local terms energy: -133.337675 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -522.804557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.804557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.474734 (E_RNA) where: Base-Base interactions energy: -390.097 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.624 local terms energy: -132.754369 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -39.777 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: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -460.920109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.920109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.469675 (E_RNA) where: Base-Base interactions energy: -339.616 where: short stacking energy: -125.839 Base-Backbone interact. energy: 1.401 local terms energy: -133.957631 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 10.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -609.590941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.590941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.793370 (E_RNA) where: Base-Base interactions energy: -443.419 where: short stacking energy: -172.982 Base-Backbone interact. energy: -0.000 local terms energy: -166.584232 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -581.092097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.092097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.607597 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.027 local terms energy: -159.727231 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -39.115 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: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -592.697241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.697241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864076 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.584 local terms energy: -163.547795 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.567 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -547.770918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.770918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.450202 (E_RNA) where: Base-Base interactions energy: -397.426 where: short stacking energy: -142.206 Base-Backbone interact. energy: -0.565 local terms energy: -150.458733 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -543.762978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.658440 (E_RNA) where: Base-Base interactions energy: -403.129 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.795 local terms energy: -141.734555 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -38.741 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: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -524.564527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.564527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.039374 (E_RNA) where: Base-Base interactions energy: -386.046 where: short stacking energy: -141.512 Base-Backbone interact. energy: -1.411 local terms energy: -137.582392 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.437 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -39.547 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: 124 Temperature: 1.200000 Total energy: -521.913894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.913894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.648780 (E_RNA) where: Base-Base interactions energy: -389.302 where: short stacking energy: -144.849 Base-Backbone interact. energy: -1.544 local terms energy: -132.802577 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -41.277 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -510.981876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.981876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.712013 (E_RNA) where: Base-Base interactions energy: -380.910 where: short stacking energy: -144.114 Base-Backbone interact. energy: 0.079 local terms energy: -131.880848 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -39.551 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: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -488.164616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.164616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.871086 (E_RNA) where: Base-Base interactions energy: -354.994 where: short stacking energy: -138.190 Base-Backbone interact. energy: -0.044 local terms energy: -135.833421 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -466.644368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.644368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.017618 (E_RNA) where: Base-Base interactions energy: -345.199 where: short stacking energy: -133.952 Base-Backbone interact. energy: 0.403 local terms energy: -130.220753 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -599.054973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.165149 (E_RNA) where: Base-Base interactions energy: -437.006 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.279 local terms energy: -163.511658 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -592.533357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.533357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802455 (E_RNA) where: Base-Base interactions energy: -436.613 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.002 local terms energy: -156.366927 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.269 (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: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -570.423906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.423906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.850151 (E_RNA) where: Base-Base interactions energy: -427.708 where: short stacking energy: -163.778 Base-Backbone interact. energy: 0.879 local terms energy: -144.021664 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.374 tors. eta vs tors. theta energy: -41.072 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: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -548.970825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.970825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.589935 (E_RNA) where: Base-Base interactions energy: -394.654 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.409 local terms energy: -155.526671 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -547.355530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.355530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.686625 (E_RNA) where: Base-Base interactions energy: -404.164 where: short stacking energy: -148.017 Base-Backbone interact. energy: -1.112 local terms energy: -142.411273 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -535.909973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.909973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277709 (E_RNA) where: Base-Base interactions energy: -396.026 where: short stacking energy: -144.335 Base-Backbone interact. energy: -1.210 local terms energy: -141.041555 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -41.829 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -528.894632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.894632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.343378 (E_RNA) where: Base-Base interactions energy: -400.511 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.168 local terms energy: -129.664649 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -38.464 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: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -507.341765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.341765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.718225 (E_RNA) where: Base-Base interactions energy: -380.229 where: short stacking energy: -126.557 Base-Backbone interact. energy: -0.406 local terms energy: -130.083515 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -39.632 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: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -495.751888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.751888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.546189 (E_RNA) where: Base-Base interactions energy: -369.438 where: short stacking energy: -134.743 Base-Backbone interact. energy: -0.503 local terms energy: -128.604825 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 2.794 (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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -476.934764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.934764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.495355 (E_RNA) where: Base-Base interactions energy: -355.548 where: short stacking energy: -138.950 Base-Backbone interact. energy: 5.852 local terms energy: -130.799384 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -596.326831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.538162 (E_RNA) where: Base-Base interactions energy: -436.311 where: short stacking energy: -162.073 Base-Backbone interact. energy: 0.641 local terms energy: -160.868190 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -46.996 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: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -599.954931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.954931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.244284 (E_RNA) where: Base-Base interactions energy: -439.192 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.000 local terms energy: -161.051963 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.579 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: 126 Temperature: 1.000000 Total energy: -563.581756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.262363 (E_RNA) where: Base-Base interactions energy: -413.400 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.183 local terms energy: -150.680044 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -39.893 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -532.428905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.428905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859084 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -136.667 Base-Backbone interact. energy: -2.207 local terms energy: -128.844030 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -540.453962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.453962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.242119 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -148.445 Base-Backbone interact. energy: 0.995 local terms energy: -133.130635 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -35.574 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: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -525.319500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.319500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.944584 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -142.277 Base-Backbone interact. energy: -1.275 local terms energy: -134.716213 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -39.754 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: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -514.119126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.119126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.822977 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -138.469 Base-Backbone interact. energy: 1.194 local terms energy: -134.962388 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -522.397583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.397583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.634292 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -144.753 Base-Backbone interact. energy: 0.988 local terms energy: -132.026914 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -38.766 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: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -481.104141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.104141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.687359 (E_RNA) where: Base-Base interactions energy: -357.703 where: short stacking energy: -130.949 Base-Backbone interact. energy: 2.086 local terms energy: -131.070003 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -35.607 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -494.099915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.099915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.854542 (E_RNA) where: Base-Base interactions energy: -369.584 where: short stacking energy: -140.561 Base-Backbone interact. energy: 1.018 local terms energy: -130.288745 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -38.963 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: 1, replica: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -599.754383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.754383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.077155 (E_RNA) where: Base-Base interactions energy: -432.868 where: short stacking energy: -163.514 Base-Backbone interact. energy: -0.001 local terms energy: -167.208902 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -596.076033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.076033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.468507 (E_RNA) where: Base-Base interactions energy: -428.513 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.122 local terms energy: -167.833625 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -28.594 tors. eta vs tors. theta energy: -50.275 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -556.956520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.956520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827959 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -150.588 Base-Backbone interact. energy: -0.769 local terms energy: -151.424188 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -41.409 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -572.696105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.696105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.824364 (E_RNA) where: Base-Base interactions energy: -423.340 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.975 local terms energy: -148.508602 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -545.376909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.376909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.732582 (E_RNA) where: Base-Base interactions energy: -406.051 where: short stacking energy: -144.478 Base-Backbone interact. energy: 2.027 local terms energy: -141.709214 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -528.359559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.359559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.852557 (E_RNA) where: Base-Base interactions energy: -398.493 where: short stacking energy: -144.631 Base-Backbone interact. energy: -1.917 local terms energy: -128.685998 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -529.510332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.510332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.024914 (E_RNA) where: Base-Base interactions energy: -398.934 where: short stacking energy: -144.529 Base-Backbone interact. energy: -0.397 local terms energy: -132.693242 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -41.930 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: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -533.584738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.584738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128663 (E_RNA) where: Base-Base interactions energy: -398.237 where: short stacking energy: -148.784 Base-Backbone interact. energy: 1.768 local terms energy: -138.659446 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -39.351 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: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -470.729592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.729592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.155516 (E_RNA) where: Base-Base interactions energy: -358.232 where: short stacking energy: -132.948 Base-Backbone interact. energy: -0.017 local terms energy: -120.906174 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 8.426 (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: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -484.526733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.526733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.623693 (E_RNA) where: Base-Base interactions energy: -369.275 where: short stacking energy: -137.685 Base-Backbone interact. energy: -1.732 local terms energy: -116.616855 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -605.236351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.681970 (E_RNA) where: Base-Base interactions energy: -437.153 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.001 local terms energy: -168.528334 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -598.647244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.647244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.772634 (E_RNA) where: Base-Base interactions energy: -435.159 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.021 local terms energy: -163.592838 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -567.620715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979283 (E_RNA) where: Base-Base interactions energy: -420.179 where: short stacking energy: -150.057 Base-Backbone interact. energy: -0.932 local terms energy: -146.868447 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -39.773 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: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -553.678557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.678557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.495255 (E_RNA) where: Base-Base interactions energy: -402.855 where: short stacking energy: -145.497 Base-Backbone interact. energy: 0.119 local terms energy: -151.759991 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -35.597 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -40.786 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -531.034580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.034580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.355942 (E_RNA) where: Base-Base interactions energy: -405.135 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.080 local terms energy: -127.141217 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -35.722 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -540.730985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.730985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.183512 (E_RNA) where: Base-Base interactions energy: -408.540 where: short stacking energy: -151.706 Base-Backbone interact. energy: 0.770 local terms energy: -134.413558 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -41.062 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -519.149172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.149172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.162385 (E_RNA) where: Base-Base interactions energy: -383.777 where: short stacking energy: -136.470 Base-Backbone interact. energy: 1.581 local terms energy: -137.966953 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -37.692 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: 8, replica: 8 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -522.882255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.882255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.564965 (E_RNA) where: Base-Base interactions energy: -389.455 where: short stacking energy: -145.036 Base-Backbone interact. energy: 1.780 local terms energy: -136.889314 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -41.436 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -508.960026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.960026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.889422 (E_RNA) where: Base-Base interactions energy: -382.496 where: short stacking energy: -133.751 Base-Backbone interact. energy: -0.427 local terms energy: -132.966525 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -467.226018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.226018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.723527 (E_RNA) where: Base-Base interactions energy: -350.644 where: short stacking energy: -130.991 Base-Backbone interact. energy: -0.281 local terms energy: -122.798399 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -32.463 Dist. restrs. and SS energy: 6.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -603.678617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.678617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.883347 (E_RNA) where: Base-Base interactions energy: -443.432 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.012 local terms energy: -160.439032 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.024 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -599.080346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.080346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.390695 (E_RNA) where: Base-Base interactions energy: -436.299 where: short stacking energy: -168.368 Base-Backbone interact. energy: -0.000 local terms energy: -163.297807 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -565.657339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.657339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.034559 (E_RNA) where: Base-Base interactions energy: -414.434 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.926 local terms energy: -150.674365 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -556.303452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.303452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038510 (E_RNA) where: Base-Base interactions energy: -408.126 where: short stacking energy: -155.189 Base-Backbone interact. energy: 0.154 local terms energy: -149.066741 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -523.261254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.261254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.301562 (E_RNA) where: Base-Base interactions energy: -386.584 where: short stacking energy: -141.813 Base-Backbone interact. energy: 4.230 local terms energy: -141.947400 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -36.968 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: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -551.520659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.520659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321676 (E_RNA) where: Base-Base interactions energy: -405.107 where: short stacking energy: -146.651 Base-Backbone interact. energy: -0.014 local terms energy: -147.592346 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -533.035814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.035814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.595419 (E_RNA) where: Base-Base interactions energy: -399.704 where: short stacking energy: -143.488 Base-Backbone interact. energy: 0.259 local terms energy: -134.150879 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -527.997684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.488387 (E_RNA) where: Base-Base interactions energy: -396.543 where: short stacking energy: -148.804 Base-Backbone interact. energy: -2.094 local terms energy: -129.851349 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -39.980 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: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -487.337656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.337656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.712526 (E_RNA) where: Base-Base interactions energy: -375.292 where: short stacking energy: -135.087 Base-Backbone interact. energy: 1.781 local terms energy: -116.202245 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -38.248 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: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -461.958549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.958549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.530695 (E_RNA) where: Base-Base interactions energy: -347.842 where: short stacking energy: -129.517 Base-Backbone interact. energy: -0.676 local terms energy: -120.013239 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -606.395413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.395413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.910742 (E_RNA) where: Base-Base interactions energy: -444.249 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.005 local terms energy: -162.657126 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -594.007923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.007923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.403296 (E_RNA) where: Base-Base interactions energy: -431.284 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.001 local terms energy: -163.118892 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.647 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -584.911367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.911367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.462008 (E_RNA) where: Base-Base interactions energy: -422.032 where: short stacking energy: -151.842 Base-Backbone interact. energy: 1.271 local terms energy: -164.700821 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -43.032 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: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -543.107603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.107603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.722648 (E_RNA) where: Base-Base interactions energy: -403.095 where: short stacking energy: -151.160 Base-Backbone interact. energy: -1.753 local terms energy: -138.874741 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -38.689 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: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -558.887960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.887960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.673368 (E_RNA) where: Base-Base interactions energy: -414.968 where: short stacking energy: -152.618 Base-Backbone interact. energy: 1.639 local terms energy: -148.385376 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -40.936 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -521.060835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.060835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.636933 (E_RNA) where: Base-Base interactions energy: -385.833 where: short stacking energy: -136.220 Base-Backbone interact. energy: 0.299 local terms energy: -139.102895 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -36.041 Dist. restrs. and SS energy: 3.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -530.308528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.308528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.386501 (E_RNA) where: Base-Base interactions energy: -405.655 where: short stacking energy: -143.413 Base-Backbone interact. energy: 7.848 local terms energy: -133.579980 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -41.180 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: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -519.113049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.113049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.679467 (E_RNA) where: Base-Base interactions energy: -388.967 where: short stacking energy: -140.285 Base-Backbone interact. energy: 1.855 local terms energy: -132.567717 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -487.556992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.556992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.547971 (E_RNA) where: Base-Base interactions energy: -361.712 where: short stacking energy: -137.580 Base-Backbone interact. energy: -0.154 local terms energy: -128.681837 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -450.863178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.863178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.262971 (E_RNA) where: Base-Base interactions energy: -335.826 where: short stacking energy: -106.820 Base-Backbone interact. energy: 0.530 local terms energy: -119.966777 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -606.725172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.725172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.822784 (E_RNA) where: Base-Base interactions energy: -443.028 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.001 local terms energy: -163.793696 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -577.553238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.553238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.818786 (E_RNA) where: Base-Base interactions energy: -427.834 where: short stacking energy: -159.778 Base-Backbone interact. energy: -0.923 local terms energy: -149.061565 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -591.729361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.729361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.901417 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.001 local terms energy: -158.275421 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -567.949076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.949076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.553714 (E_RNA) where: Base-Base interactions energy: -427.562 where: short stacking energy: -157.673 Base-Backbone interact. energy: 1.680 local terms energy: -143.609192 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -40.164 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -544.324409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.324409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.538376 (E_RNA) where: Base-Base interactions energy: -400.378 where: short stacking energy: -143.065 Base-Backbone interact. energy: 1.742 local terms energy: -146.902239 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -40.548 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: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -535.097804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.097804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.132122 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -143.496 Base-Backbone interact. energy: 7.597 local terms energy: -143.610963 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -39.685 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -520.743266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.743266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.089220 (E_RNA) where: Base-Base interactions energy: -380.961 where: short stacking energy: -137.877 Base-Backbone interact. energy: 2.260 local terms energy: -143.388452 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -36.473 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: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -500.695878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.695878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.900030 (E_RNA) where: Base-Base interactions energy: -372.811 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.891 local terms energy: -129.197279 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -35.831 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -521.517382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.517382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.148419 (E_RNA) where: Base-Base interactions energy: -382.859 where: short stacking energy: -139.913 Base-Backbone interact. energy: 0.672 local terms energy: -139.960793 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -448.640855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.640855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.664267 (E_RNA) where: Base-Base interactions energy: -340.504 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.818 local terms energy: -108.342099 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -607.370354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.370354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.642791 (E_RNA) where: Base-Base interactions energy: -444.714 where: short stacking energy: -167.139 Base-Backbone interact. energy: -0.002 local terms energy: -162.926908 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.311 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: 132 Temperature: 0.950000 Total energy: -577.393353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.393353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.622991 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.870 local terms energy: -148.517958 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -43.523 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -591.152176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.152176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.285531 (E_RNA) where: Base-Base interactions energy: -433.320 where: short stacking energy: -159.373 Base-Backbone interact. energy: -0.000 local terms energy: -158.212477 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -553.556881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.556881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.230272 (E_RNA) where: Base-Base interactions energy: -415.199 where: short stacking energy: -156.517 Base-Backbone interact. energy: -0.753 local terms energy: -140.367659 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -39.488 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.089 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -539.187974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.187974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.473478 (E_RNA) where: Base-Base interactions energy: -403.489 where: short stacking energy: -142.073 Base-Backbone interact. energy: -0.518 local terms energy: -135.466958 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -531.254902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.254902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.906017 (E_RNA) where: Base-Base interactions energy: -397.607 where: short stacking energy: -143.612 Base-Backbone interact. energy: -0.624 local terms energy: -139.675755 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -527.078183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.078183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.785001 (E_RNA) where: Base-Base interactions energy: -398.422 where: short stacking energy: -145.021 Base-Backbone interact. energy: 1.613 local terms energy: -130.975832 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -37.569 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: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -499.781069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.781069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.196437 (E_RNA) where: Base-Base interactions energy: -361.956 where: short stacking energy: -142.952 Base-Backbone interact. energy: -0.170 local terms energy: -140.070808 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -504.216026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.216026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.309010 (E_RNA) where: Base-Base interactions energy: -379.154 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.854 local terms energy: -125.300317 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -39.037 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -426.651658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.651658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.343363 (E_RNA) where: Base-Base interactions energy: -332.731 where: short stacking energy: -120.577 Base-Backbone interact. energy: 0.814 local terms energy: -103.426950 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -603.884022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.884022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022307 (E_RNA) where: Base-Base interactions energy: -440.215 where: short stacking energy: -168.226 Base-Backbone interact. energy: -0.014 local terms energy: -163.792960 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -599.587415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.587415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.963906 (E_RNA) where: Base-Base interactions energy: -440.222 where: short stacking energy: -171.321 Base-Backbone interact. energy: -0.002 local terms energy: -160.565702 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -561.085000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.085000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653465 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -155.921 Base-Backbone interact. energy: 1.069 local terms energy: -146.478198 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -41.729 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -556.326792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.326792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.853583 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -155.111 Base-Backbone interact. energy: -0.088 local terms energy: -142.286018 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -545.222907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.222907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.341765 (E_RNA) where: Base-Base interactions energy: -415.688 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.291 local terms energy: -129.363200 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -37.451 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: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -526.596390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.596390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.085350 (E_RNA) where: Base-Base interactions energy: -393.078 where: short stacking energy: -148.883 Base-Backbone interact. energy: 0.494 local terms energy: -135.501420 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -536.788742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.788742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.776936 (E_RNA) where: Base-Base interactions energy: -390.480 where: short stacking energy: -141.646 Base-Backbone interact. energy: -0.866 local terms energy: -146.431391 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -41.807 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: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -509.965775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.965775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.062367 (E_RNA) where: Base-Base interactions energy: -383.872 where: short stacking energy: -136.233 Base-Backbone interact. energy: -0.943 local terms energy: -126.247476 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -38.277 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -495.134358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.134358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.593982 (E_RNA) where: Base-Base interactions energy: -375.191 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.013 local terms energy: -123.390737 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -420.516620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.516620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.860607 (E_RNA) where: Base-Base interactions energy: -319.460 where: short stacking energy: -120.324 Base-Backbone interact. energy: 0.137 local terms energy: -103.537838 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -602.158363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.158363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.316043 (E_RNA) where: Base-Base interactions energy: -452.191 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.001 local terms energy: -150.527668 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -597.137872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.137872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.525841 (E_RNA) where: Base-Base interactions energy: -437.080 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.000 local terms energy: -160.446082 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -47.137 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: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -576.778082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.778082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.336402 (E_RNA) where: Base-Base interactions energy: -427.501 where: short stacking energy: -155.446 Base-Backbone interact. energy: 1.630 local terms energy: -151.464980 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -43.366 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: 4, replica: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -555.557354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.557354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.323884 (E_RNA) where: Base-Base interactions energy: -403.253 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.256 local terms energy: -153.046143 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -42.579 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -544.387153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.387153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.626751 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -156.670 Base-Backbone interact. energy: -1.882 local terms energy: -146.081368 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -38.780 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: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -542.067673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.067673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.131019 (E_RNA) where: Base-Base interactions energy: -403.761 where: short stacking energy: -144.692 Base-Backbone interact. energy: 0.181 local terms energy: -139.550543 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -37.780 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: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -537.544935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.544935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.307477 (E_RNA) where: Base-Base interactions energy: -401.960 where: short stacking energy: -157.437 Base-Backbone interact. energy: 2.835 local terms energy: -139.182923 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -40.623 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: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -522.287238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.287238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.695548 (E_RNA) where: Base-Base interactions energy: -397.865 where: short stacking energy: -136.711 Base-Backbone interact. energy: -0.536 local terms energy: -126.294900 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -35.986 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -510.035420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.035420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.885725 (E_RNA) where: Base-Base interactions energy: -383.247 where: short stacking energy: -135.889 Base-Backbone interact. energy: -0.686 local terms energy: -126.952939 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -34.852 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -421.575931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.575931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.510154 (E_RNA) where: Base-Base interactions energy: -317.085 where: short stacking energy: -116.134 Base-Backbone interact. energy: -0.374 local terms energy: -107.051330 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 2.934 (S_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: 135 Temperature: 0.900000 Total energy: -606.665696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.665696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.168121 (E_RNA) where: Base-Base interactions energy: -442.679 where: short stacking energy: -172.927 Base-Backbone interact. energy: -0.000 local terms energy: -164.488530 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -49.707 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: 2, replica: 9 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -589.079916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.079916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259369 (E_RNA) where: Base-Base interactions energy: -442.758 where: short stacking energy: -169.709 Base-Backbone interact. energy: -0.287 local terms energy: -146.215167 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -568.105609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.105609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.594636 (E_RNA) where: Base-Base interactions energy: -427.539 where: short stacking energy: -162.538 Base-Backbone interact. energy: 1.149 local terms energy: -142.203946 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -40.631 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: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -559.441503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.441503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.023557 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -149.129 Base-Backbone interact. energy: -0.331 local terms energy: -142.178938 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -549.022604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.022604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.477234 (E_RNA) where: Base-Base interactions energy: -409.153 where: short stacking energy: -145.001 Base-Backbone interact. energy: -0.471 local terms energy: -139.852827 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -535.478548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.478548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195406 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -142.806 Base-Backbone interact. energy: 4.933 local terms energy: -144.545516 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -522.568482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.568482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.123021 (E_RNA) where: Base-Base interactions energy: -392.071 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.265 local terms energy: -130.787309 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -504.068462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.068462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.828285 (E_RNA) where: Base-Base interactions energy: -366.080 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.069 local terms energy: -139.679642 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -40.109 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: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -504.738934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.738934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.486201 (E_RNA) where: Base-Base interactions energy: -377.683 where: short stacking energy: -134.362 Base-Backbone interact. energy: -0.417 local terms energy: -135.386736 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 8.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -423.562950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.562950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.659263 (E_RNA) where: Base-Base interactions energy: -315.085 where: short stacking energy: -114.182 Base-Backbone interact. energy: 1.467 local terms energy: -115.041374 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -30.021 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -604.057852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.057852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.356005 (E_RNA) where: Base-Base interactions energy: -441.642 where: short stacking energy: -165.737 Base-Backbone interact. energy: -0.000 local terms energy: -162.713456 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -600.542119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.542119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.755372 (E_RNA) where: Base-Base interactions energy: -447.303 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.000 local terms energy: -153.451874 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -564.076052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.076052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.757580 (E_RNA) where: Base-Base interactions energy: -419.310 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.422 local terms energy: -146.535390 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -562.476617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046411 (E_RNA) where: Base-Base interactions energy: -419.298 where: short stacking energy: -152.533 Base-Backbone interact. energy: 4.329 local terms energy: -148.077479 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -43.113 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -537.873008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.873008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.574818 (E_RNA) where: Base-Base interactions energy: -405.155 where: short stacking energy: -145.294 Base-Backbone interact. energy: 0.577 local terms energy: -135.996819 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -534.640593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.640593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.299029 (E_RNA) where: Base-Base interactions energy: -387.708 where: short stacking energy: -149.499 Base-Backbone interact. energy: 1.782 local terms energy: -149.373224 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -38.788 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -512.411985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.411985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.353823 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.062 local terms energy: -126.175113 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -36.447 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -512.949807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.949807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.411347 (E_RNA) where: Base-Base interactions energy: -385.350 where: short stacking energy: -145.571 Base-Backbone interact. energy: 0.337 local terms energy: -129.398290 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -39.797 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: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -493.122064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.122064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.242943 (E_RNA) where: Base-Base interactions energy: -369.117 where: short stacking energy: -133.671 Base-Backbone interact. energy: 0.143 local terms energy: -129.268825 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -413.118367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.118367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.020981 (E_RNA) where: Base-Base interactions energy: -316.562 where: short stacking energy: -105.472 Base-Backbone interact. energy: 6.903 local terms energy: -110.362191 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -26.808 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -614.400518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.400518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.434143 (E_RNA) where: Base-Base interactions energy: -449.921 where: short stacking energy: -169.714 Base-Backbone interact. energy: -0.001 local terms energy: -164.512506 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -608.066208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.066208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.304769 (E_RNA) where: Base-Base interactions energy: -439.155 where: short stacking energy: -171.259 Base-Backbone interact. energy: -0.578 local terms energy: -168.571359 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.901 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -567.664667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.408369 (E_RNA) where: Base-Base interactions energy: -420.134 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.032 local terms energy: -149.066267 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -539.434923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.434923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.362279 (E_RNA) where: Base-Base interactions energy: -399.969 where: short stacking energy: -145.891 Base-Backbone interact. energy: -0.718 local terms energy: -142.675263 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -556.033320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.033320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.298067 (E_RNA) where: Base-Base interactions energy: -412.707 where: short stacking energy: -149.800 Base-Backbone interact. energy: 1.972 local terms energy: -145.562881 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -526.925260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.925260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.210903 (E_RNA) where: Base-Base interactions energy: -405.236 where: short stacking energy: -149.252 Base-Backbone interact. energy: 0.504 local terms energy: -123.478166 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -36.340 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: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -525.066678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.066678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.345398 (E_RNA) where: Base-Base interactions energy: -395.675 where: short stacking energy: -149.818 Base-Backbone interact. energy: 0.583 local terms energy: -130.252622 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -495.565087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.565087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.226082 (E_RNA) where: Base-Base interactions energy: -361.256 where: short stacking energy: -128.796 Base-Backbone interact. energy: -1.398 local terms energy: -133.572287 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -505.755151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.755151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569484 (E_RNA) where: Base-Base interactions energy: -382.289 where: short stacking energy: -141.342 Base-Backbone interact. energy: -1.118 local terms energy: -125.162361 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -417.675122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.675122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.627068 (E_RNA) where: Base-Base interactions energy: -317.730 where: short stacking energy: -108.898 Base-Backbone interact. energy: -0.169 local terms energy: -104.939140 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -606.149624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.149624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.563259 (E_RNA) where: Base-Base interactions energy: -439.282 where: short stacking energy: -170.025 Base-Backbone interact. energy: -0.001 local terms energy: -167.280442 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -600.192268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.192268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.456283 (E_RNA) where: Base-Base interactions energy: -428.754 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.001 local terms energy: -171.700693 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -563.230837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.230837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.629606 (E_RNA) where: Base-Base interactions energy: -417.383 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.063 local terms energy: -146.183357 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -551.331455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.331455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.201504 (E_RNA) where: Base-Base interactions energy: -414.941 where: short stacking energy: -154.990 Base-Backbone interact. energy: 0.103 local terms energy: -137.363239 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -41.112 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -537.360368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.360368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352881 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -151.163 Base-Backbone interact. energy: -0.026 local terms energy: -141.748695 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 2.993 (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: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -528.114442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.114442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.984513 (E_RNA) where: Base-Base interactions energy: -393.360 where: short stacking energy: -142.260 Base-Backbone interact. energy: 0.275 local terms energy: -135.898955 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -39.084 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: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -535.316226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.316226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791426 (E_RNA) where: Base-Base interactions energy: -397.030 where: short stacking energy: -141.215 Base-Backbone interact. energy: -0.809 local terms energy: -137.951950 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -497.661104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.661104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.034378 (E_RNA) where: Base-Base interactions energy: -367.942 where: short stacking energy: -139.474 Base-Backbone interact. energy: -0.730 local terms energy: -134.362525 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 5.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -527.703791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.703791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.336668 (E_RNA) where: Base-Base interactions energy: -389.833 where: short stacking energy: -142.947 Base-Backbone interact. energy: -0.821 local terms energy: -139.683280 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -413.680735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.680735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.874230 (E_RNA) where: Base-Base interactions energy: -316.961 where: short stacking energy: -107.829 Base-Backbone interact. energy: 1.654 local terms energy: -104.567164 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -27.269 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: 1, replica: 9 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -608.290323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.290323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.357262 (E_RNA) where: Base-Base interactions energy: -442.227 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.000 local terms energy: -166.130198 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.867 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: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -610.851780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.851780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.942876 (E_RNA) where: Base-Base interactions energy: -439.632 where: short stacking energy: -168.375 Base-Backbone interact. energy: -0.001 local terms energy: -171.310070 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -35.114 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -569.396976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.396976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798152 (E_RNA) where: Base-Base interactions energy: -420.272 where: short stacking energy: -153.774 Base-Backbone interact. energy: -0.583 local terms energy: -149.842863 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -558.830405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.830405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.321330 (E_RNA) where: Base-Base interactions energy: -408.556 where: short stacking energy: -144.175 Base-Backbone interact. energy: 0.360 local terms energy: -151.125761 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -37.142 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: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -552.083072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.083072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.789840 (E_RNA) where: Base-Base interactions energy: -410.159 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.081 local terms energy: -142.549583 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -39.314 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: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -542.339270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.339270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.798846 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -150.855 Base-Backbone interact. energy: 0.742 local terms energy: -136.364483 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -521.063918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.063918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.141890 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -155.768 Base-Backbone interact. energy: -2.438 local terms energy: -136.253908 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 3.078 (S_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: 139 Temperature: 1.250000 Total energy: -519.939480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.939480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.849842 (E_RNA) where: Base-Base interactions energy: -387.948 where: short stacking energy: -144.548 Base-Backbone interact. energy: -0.012 local terms energy: -133.889673 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -40.352 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -504.655739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.655739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.420105 (E_RNA) where: Base-Base interactions energy: -375.481 where: short stacking energy: -139.876 Base-Backbone interact. energy: 1.271 local terms energy: -134.209641 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -402.288891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.288891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.867642 (E_RNA) where: Base-Base interactions energy: -304.899 where: short stacking energy: -101.659 Base-Backbone interact. energy: 0.799 local terms energy: -111.374604 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 9.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -607.309860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.309860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.663348 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -173.591 Base-Backbone interact. energy: -0.213 local terms energy: -170.977501 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -593.894658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.894658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.064398 (E_RNA) where: Base-Base interactions energy: -442.047 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.000 local terms energy: -152.016569 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -50.894 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -562.785039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.785039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.752970 (E_RNA) where: Base-Base interactions energy: -420.636 where: short stacking energy: -153.938 Base-Backbone interact. energy: 4.564 local terms energy: -149.681204 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -44.105 Dist. restrs. and SS energy: 2.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -558.147857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.147857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.267308 (E_RNA) where: Base-Base interactions energy: -421.440 where: short stacking energy: -149.012 Base-Backbone interact. energy: 3.074 local terms energy: -139.900662 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -534.505903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.832355 (E_RNA) where: Base-Base interactions energy: -399.349 where: short stacking energy: -144.965 Base-Backbone interact. energy: -0.122 local terms energy: -136.360689 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -558.922766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.922766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.128209 (E_RNA) where: Base-Base interactions energy: -404.226 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.129 local terms energy: -155.773581 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -41.078 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: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -529.328719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.328719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.661698 (E_RNA) where: Base-Base interactions energy: -393.348 where: short stacking energy: -149.624 Base-Backbone interact. energy: -0.445 local terms energy: -135.868723 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -525.232499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.232499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.050488 (E_RNA) where: Base-Base interactions energy: -390.559 where: short stacking energy: -142.477 Base-Backbone interact. energy: 1.117 local terms energy: -136.608747 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -40.611 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -499.831881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.831881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.076839 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -144.828 Base-Backbone interact. energy: 2.444 local terms energy: -112.111590 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -422.292992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.292992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.481991 (E_RNA) where: Base-Base interactions energy: -325.387 where: short stacking energy: -117.663 Base-Backbone interact. energy: 1.753 local terms energy: -108.442562 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -598.582323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.582323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.759365 (E_RNA) where: Base-Base interactions energy: -441.856 where: short stacking energy: -174.036 Base-Backbone interact. energy: -0.004 local terms energy: -156.899483 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -602.752803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.752803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.844507 (E_RNA) where: Base-Base interactions energy: -437.013 where: short stacking energy: -163.461 Base-Backbone interact. energy: -0.002 local terms energy: -165.829787 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -579.589049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.589049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.916964 (E_RNA) where: Base-Base interactions energy: -421.213 where: short stacking energy: -157.108 Base-Backbone interact. energy: 0.525 local terms energy: -159.229104 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -556.476453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.476453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.838264 (E_RNA) where: Base-Base interactions energy: -415.658 where: short stacking energy: -151.046 Base-Backbone interact. energy: 3.018 local terms energy: -145.129088 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -42.980 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -554.632700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.632700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.039311 (E_RNA) where: Base-Base interactions energy: -409.571 where: short stacking energy: -151.921 Base-Backbone interact. energy: 0.020 local terms energy: -145.488759 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -42.785 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: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -544.148694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.148694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.485274 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.104 local terms energy: -138.306346 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -539.792809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.792809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.528222 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -142.855 Base-Backbone interact. energy: -0.986 local terms energy: -149.508490 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -505.757919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.757919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.869533 (E_RNA) where: Base-Base interactions energy: -380.701 where: short stacking energy: -139.737 Base-Backbone interact. energy: -0.244 local terms energy: -130.228640 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -499.454917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.454917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.945262 (E_RNA) where: Base-Base interactions energy: -380.314 where: short stacking energy: -141.261 Base-Backbone interact. energy: -0.174 local terms energy: -121.457289 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -403.601784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.601784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.567332 (E_RNA) where: Base-Base interactions energy: -307.164 where: short stacking energy: -103.968 Base-Backbone interact. energy: 0.502 local terms energy: -104.655187 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -607.851196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.851196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.947916 (E_RNA) where: Base-Base interactions energy: -441.073 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.000 local terms energy: -167.062141 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -32.770 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -27.454 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -606.412085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.412085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.462959 (E_RNA) where: Base-Base interactions energy: -440.839 where: short stacking energy: -163.737 Base-Backbone interact. energy: -0.000 local terms energy: -165.623954 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -573.547645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.547645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.192822 (E_RNA) where: Base-Base interactions energy: -420.237 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.242 local terms energy: -155.695983 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -566.582581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.582581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456693 (E_RNA) where: Base-Base interactions energy: -417.812 where: short stacking energy: -151.188 Base-Backbone interact. energy: 0.811 local terms energy: -150.455443 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -42.333 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -553.534355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.534355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.015118 (E_RNA) where: Base-Base interactions energy: -404.097 where: short stacking energy: -139.091 Base-Backbone interact. energy: -0.304 local terms energy: -149.614212 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -27.280 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -550.117082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.117082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.617835 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -139.827 Base-Backbone interact. energy: 0.222 local terms energy: -145.791184 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -41.438 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -538.829825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.829825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.352544 (E_RNA) where: Base-Base interactions energy: -397.042 where: short stacking energy: -145.153 Base-Backbone interact. energy: -1.665 local terms energy: -141.646160 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -39.075 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: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -496.398959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.398959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.821461 (E_RNA) where: Base-Base interactions energy: -352.254 where: short stacking energy: -130.621 Base-Backbone interact. energy: -1.160 local terms energy: -146.407044 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -511.392619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.392619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.037356 (E_RNA) where: Base-Base interactions energy: -381.712 where: short stacking energy: -136.143 Base-Backbone interact. energy: -0.560 local terms energy: -132.765272 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -417.573724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.573724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.615584 (E_RNA) where: Base-Base interactions energy: -316.525 where: short stacking energy: -114.107 Base-Backbone interact. energy: 2.277 local terms energy: -111.561445 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 8.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -602.391225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.391225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.786109 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -173.136 Base-Backbone interact. energy: -0.011 local terms energy: -163.679639 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -36.541 flat angles P-C4'-P energy: -29.011 tors. eta vs tors. theta energy: -49.170 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: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -597.740872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.740872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.026755 (E_RNA) where: Base-Base interactions energy: -437.667 where: short stacking energy: -169.604 Base-Backbone interact. energy: -0.004 local terms energy: -160.355820 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -46.664 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -574.255299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.255299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.573238 (E_RNA) where: Base-Base interactions energy: -420.837 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.717 local terms energy: -153.862057 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -566.408767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.408767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113874 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.073 local terms energy: -152.950574 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -39.873 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: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -544.720175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814373 (E_RNA) where: Base-Base interactions energy: -400.245 where: short stacking energy: -143.651 Base-Backbone interact. energy: -1.496 local terms energy: -144.073734 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -40.595 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: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -539.239274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.239274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.144775 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.245 local terms energy: -148.211203 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -40.861 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: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -536.355971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.355971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.421572 (E_RNA) where: Base-Base interactions energy: -398.371 where: short stacking energy: -151.229 Base-Backbone interact. energy: 0.682 local terms energy: -139.732409 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -39.177 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -529.797421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.797421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.003414 (E_RNA) where: Base-Base interactions energy: -399.988 where: short stacking energy: -143.437 Base-Backbone interact. energy: 1.106 local terms energy: -132.121039 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -494.748520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.748520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.732191 (E_RNA) where: Base-Base interactions energy: -369.774 where: short stacking energy: -137.702 Base-Backbone interact. energy: -0.228 local terms energy: -129.105149 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -39.189 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.376 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -422.623232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.623232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.348719 (E_RNA) where: Base-Base interactions energy: -314.614 where: short stacking energy: -112.707 Base-Backbone interact. energy: 1.346 local terms energy: -114.080055 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -609.519571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.519571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.793620 (E_RNA) where: Base-Base interactions energy: -443.972 where: short stacking energy: -173.795 Base-Backbone interact. energy: -0.004 local terms energy: -165.817667 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -602.922676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.997201 (E_RNA) where: Base-Base interactions energy: -443.046 where: short stacking energy: -173.198 Base-Backbone interact. energy: -0.002 local terms energy: -159.948816 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -572.144883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.144883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.548696 (E_RNA) where: Base-Base interactions energy: -416.157 where: short stacking energy: -156.206 Base-Backbone interact. energy: -1.325 local terms energy: -155.066514 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -39.951 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -561.793674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.793674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.664854 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -146.067 Base-Backbone interact. energy: -0.933 local terms energy: -155.369884 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -545.655631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.655631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.830870 (E_RNA) where: Base-Base interactions energy: -397.902 where: short stacking energy: -147.012 Base-Backbone interact. energy: -1.494 local terms energy: -147.434807 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -546.422086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.422086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.919002 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.748 local terms energy: -145.515604 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -524.106952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.106952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.286380 (E_RNA) where: Base-Base interactions energy: -401.784 where: short stacking energy: -150.078 Base-Backbone interact. energy: 4.794 local terms energy: -128.296069 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 1.179 (S_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: -520.586383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.586383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.971061 (E_RNA) where: Base-Base interactions energy: -392.404 where: short stacking energy: -144.842 Base-Backbone interact. energy: -0.520 local terms energy: -128.046657 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -39.784 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -499.959678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.959678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.186250 (E_RNA) where: Base-Base interactions energy: -380.545 where: short stacking energy: -138.988 Base-Backbone interact. energy: 0.674 local terms energy: -122.290999 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -398.260233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.260233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.405309 (E_RNA) where: Base-Base interactions energy: -306.130 where: short stacking energy: -111.669 Base-Backbone interact. energy: 1.175 local terms energy: -101.449562 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -22.046 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 8.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -611.643868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.643868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.827180 (E_RNA) where: Base-Base interactions energy: -441.145 where: short stacking energy: -167.630 Base-Backbone interact. energy: -0.003 local terms energy: -170.679033 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -51.627 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -609.587271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.587271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.866603 (E_RNA) where: Base-Base interactions energy: -444.274 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.001 local terms energy: -165.591869 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.148 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -575.123606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.123606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.524540 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -161.019 Base-Backbone interact. energy: 1.558 local terms energy: -147.728079 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -41.366 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -557.218641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.218641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.759550 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -152.181 Base-Backbone interact. energy: -1.379 local terms energy: -139.761731 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -37.295 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -556.664121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.664121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.207402 (E_RNA) where: Base-Base interactions energy: -412.685 where: short stacking energy: -146.683 Base-Backbone interact. energy: -1.214 local terms energy: -143.407864 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -527.608409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.608409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.438030 (E_RNA) where: Base-Base interactions energy: -393.402 where: short stacking energy: -147.650 Base-Backbone interact. energy: 0.919 local terms energy: -135.955358 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -536.756037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.756037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.468260 (E_RNA) where: Base-Base interactions energy: -393.995 where: short stacking energy: -148.987 Base-Backbone interact. energy: 0.000 local terms energy: -143.473131 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -44.262 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -499.492968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.492968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.934805 (E_RNA) where: Base-Base interactions energy: -369.405 where: short stacking energy: -130.328 Base-Backbone interact. energy: -1.053 local terms energy: -133.558367 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.082 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -492.283887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.283887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.363977 (E_RNA) where: Base-Base interactions energy: -366.404 where: short stacking energy: -136.967 Base-Backbone interact. energy: 0.737 local terms energy: -128.697083 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -33.162 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -417.170030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.170030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.078964 (E_RNA) where: Base-Base interactions energy: -294.814 where: short stacking energy: -106.678 Base-Backbone interact. energy: -0.028 local terms energy: -126.236345 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -605.954769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.954769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.996331 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -166.229 Base-Backbone interact. energy: -0.003 local terms energy: -166.143553 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -612.907190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.907190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.991754 (E_RNA) where: Base-Base interactions energy: -441.260 where: short stacking energy: -166.634 Base-Backbone interact. energy: -0.216 local terms energy: -171.515342 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -52.414 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -570.168627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.168627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.482174 (E_RNA) where: Base-Base interactions energy: -430.330 where: short stacking energy: -156.224 Base-Backbone interact. energy: 1.634 local terms energy: -141.785525 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -40.573 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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -549.130553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.130553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414707 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -146.878 Base-Backbone interact. energy: 2.308 local terms energy: -154.843217 where: bonds (distance) C4'-P energy: -30.743 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -39.071 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: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -551.233495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.233495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.679789 (E_RNA) where: Base-Base interactions energy: -409.611 where: short stacking energy: -146.426 Base-Backbone interact. energy: -1.497 local terms energy: -141.571823 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 1.446 (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: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -542.389586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.389586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.939299 (E_RNA) where: Base-Base interactions energy: -403.046 where: short stacking energy: -152.712 Base-Backbone interact. energy: 0.479 local terms energy: -140.548839 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -530.978537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.978537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.642295 (E_RNA) where: Base-Base interactions energy: -394.368 where: short stacking energy: -147.456 Base-Backbone interact. energy: 1.373 local terms energy: -138.647398 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -41.865 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: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -500.928213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.928213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.969566 (E_RNA) where: Base-Base interactions energy: -380.918 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.865 local terms energy: -126.270934 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -455.686973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.686973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.188527 (E_RNA) where: Base-Base interactions energy: -341.689 where: short stacking energy: -122.413 Base-Backbone interact. energy: 0.501 local terms energy: -121.001238 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -28.305 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: 10, replica: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -513.071276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.071276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.284709 (E_RNA) where: Base-Base interactions energy: -387.792 where: short stacking energy: -145.940 Base-Backbone interact. energy: -0.517 local terms energy: -124.974998 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -35.481 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: 1, replica: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -605.919742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.919742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.986673 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -168.156 Base-Backbone interact. energy: -0.001 local terms energy: -165.328236 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -49.010 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -599.086633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.086633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.158093 (E_RNA) where: Base-Base interactions energy: -434.583 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.123 local terms energy: -164.452262 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -49.582 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: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -573.525989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728461 (E_RNA) where: Base-Base interactions energy: -430.083 where: short stacking energy: -156.837 Base-Backbone interact. energy: 4.295 local terms energy: -147.940662 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -547.631116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.631116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.134547 (E_RNA) where: Base-Base interactions energy: -408.594 where: short stacking energy: -148.792 Base-Backbone interact. energy: -0.177 local terms energy: -139.363469 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -546.868939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.868939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.119398 (E_RNA) where: Base-Base interactions energy: -401.101 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.869 local terms energy: -146.149404 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -542.090318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.090318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.715427 (E_RNA) where: Base-Base interactions energy: -405.095 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.534 local terms energy: -138.085999 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -40.360 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: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -525.164017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.164017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.742373 (E_RNA) where: Base-Base interactions energy: -384.004 where: short stacking energy: -141.425 Base-Backbone interact. energy: -1.046 local terms energy: -143.514519 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.822 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -507.446249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.446249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.995508 (E_RNA) where: Base-Base interactions energy: -378.415 where: short stacking energy: -138.522 Base-Backbone interact. energy: -2.128 local terms energy: -135.311024 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -459.453521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.453521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.973236 (E_RNA) where: Base-Base interactions energy: -343.765 where: short stacking energy: -126.006 Base-Backbone interact. energy: 0.826 local terms energy: -120.033534 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -495.835033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.835033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.625535 (E_RNA) where: Base-Base interactions energy: -379.433 where: short stacking energy: -132.814 Base-Backbone interact. energy: 2.464 local terms energy: -119.656320 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -36.007 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -614.507629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.507629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.695654 (E_RNA) where: Base-Base interactions energy: -446.993 where: short stacking energy: -167.975 Base-Backbone interact. energy: 0.050 local terms energy: -167.753166 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -598.868633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943686 (E_RNA) where: Base-Base interactions energy: -442.082 where: short stacking energy: -168.107 Base-Backbone interact. energy: 1.911 local terms energy: -158.772231 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -36.206 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -561.315747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898753 (E_RNA) where: Base-Base interactions energy: -415.388 where: short stacking energy: -152.112 Base-Backbone interact. energy: 1.190 local terms energy: -147.701472 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -557.779301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.779301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.740367 (E_RNA) where: Base-Base interactions energy: -411.848 where: short stacking energy: -148.316 Base-Backbone interact. energy: 1.259 local terms energy: -148.151105 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -38.855 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: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -564.084625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.084625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.245532 (E_RNA) where: Base-Base interactions energy: -422.575 where: short stacking energy: -153.947 Base-Backbone interact. energy: -0.285 local terms energy: -141.386282 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -41.195 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: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -540.873787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.873787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.353082 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -148.370 Base-Backbone interact. energy: 0.560 local terms energy: -144.057337 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -520.666066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.666066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.122323 (E_RNA) where: Base-Base interactions energy: -385.473 where: short stacking energy: -143.417 Base-Backbone interact. energy: 1.975 local terms energy: -145.194947 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -39.639 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -525.646294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.646294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.031055 (E_RNA) where: Base-Base interactions energy: -400.995 where: short stacking energy: -145.216 Base-Backbone interact. energy: -0.615 local terms energy: -124.421017 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -37.463 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: 9, replica: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -516.064582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.064582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453107 (E_RNA) where: Base-Base interactions energy: -379.711 where: short stacking energy: -144.201 Base-Backbone interact. energy: 0.050 local terms energy: -137.791628 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -38.325 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: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -465.955204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.955204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.178763 (E_RNA) where: Base-Base interactions energy: -350.437 where: short stacking energy: -121.289 Base-Backbone interact. energy: 0.562 local terms energy: -119.303610 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -30.326 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -612.571263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.571263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.788237 (E_RNA) where: Base-Base interactions energy: -449.208 where: short stacking energy: -173.690 Base-Backbone interact. energy: -0.003 local terms energy: -163.577733 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -595.681716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910107 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -163.201 Base-Backbone interact. energy: -0.002 local terms energy: -157.815172 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -46.245 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: 149 Temperature: 1.000000 Total energy: -564.213631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.213631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.198625 (E_RNA) where: Base-Base interactions energy: -406.466 where: short stacking energy: -149.622 Base-Backbone interact. energy: -0.192 local terms energy: -158.541455 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -43.426 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -569.980607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.980607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.103809 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -151.610 Base-Backbone interact. energy: -0.093 local terms energy: -154.442737 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -43.752 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -543.583932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.583932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.978953 (E_RNA) where: Base-Base interactions energy: -406.541 where: short stacking energy: -146.279 Base-Backbone interact. energy: -0.616 local terms energy: -136.821944 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -519.708866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.708866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.947309 (E_RNA) where: Base-Base interactions energy: -376.590 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.240 local terms energy: -144.117514 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -41.263 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: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -532.795831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.795831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.031611 (E_RNA) where: Base-Base interactions energy: -396.081 where: short stacking energy: -139.847 Base-Backbone interact. energy: -0.988 local terms energy: -136.962089 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -41.817 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -515.516859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.516859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.126731 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -143.879 Base-Backbone interact. energy: 0.106 local terms energy: -141.372058 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -40.579 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -521.948526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.948526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.219839 (E_RNA) where: Base-Base interactions energy: -381.873 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.862 local terms energy: -140.484625 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -41.610 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: 10, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -461.571463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.571463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.134705 (E_RNA) where: Base-Base interactions energy: -347.372 where: short stacking energy: -123.500 Base-Backbone interact. energy: -0.343 local terms energy: -120.521712 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -602.983501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.983501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.058023 (E_RNA) where: Base-Base interactions energy: -439.305 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.001 local terms energy: -163.752527 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -598.863103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.863103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.268459 (E_RNA) where: Base-Base interactions energy: -436.119 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.001 local terms energy: -163.148820 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -562.777222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.094579 (E_RNA) where: Base-Base interactions energy: -409.309 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.638 local terms energy: -153.148067 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -40.106 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: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -560.786714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.786714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.330247 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -150.372 Base-Backbone interact. energy: 1.059 local terms energy: -144.946362 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -530.005593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.533501 (E_RNA) where: Base-Base interactions energy: -399.358 where: short stacking energy: -146.292 Base-Backbone interact. energy: -0.145 local terms energy: -131.030448 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -543.451688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.451688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.630270 (E_RNA) where: Base-Base interactions energy: -401.755 where: short stacking energy: -147.499 Base-Backbone interact. energy: 0.238 local terms energy: -143.113448 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -516.394376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.394376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.615229 (E_RNA) where: Base-Base interactions energy: -394.359 where: short stacking energy: -141.519 Base-Backbone interact. energy: 2.519 local terms energy: -125.775347 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -34.773 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: 8, replica: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -505.482447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.482447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.120580 (E_RNA) where: Base-Base interactions energy: -379.377 where: short stacking energy: -130.576 Base-Backbone interact. energy: 0.770 local terms energy: -131.514019 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 4.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -500.248524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.248524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.500491 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.910 local terms energy: -128.119301 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -456.639245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.639245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.557947 (E_RNA) where: Base-Base interactions energy: -335.560 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.714 local terms energy: -126.283410 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -605.951020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.951020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.212442 (E_RNA) where: Base-Base interactions energy: -439.254 where: short stacking energy: -167.371 Base-Backbone interact. energy: -0.005 local terms energy: -166.953161 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -34.390 flat angles C4'-P-C4' energy: -36.053 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -49.503 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: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -570.689185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.689185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.938796 (E_RNA) where: Base-Base interactions energy: -418.931 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.108 local terms energy: -151.899378 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -41.927 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -591.384226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.384226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.520960 (E_RNA) where: Base-Base interactions energy: -432.143 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.003 local terms energy: -159.374312 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -51.612 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -565.447838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.447838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832972 (E_RNA) where: Base-Base interactions energy: -415.994 where: short stacking energy: -151.912 Base-Backbone interact. energy: -0.668 local terms energy: -150.171332 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -41.544 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: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -526.330599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.330599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.988893 (E_RNA) where: Base-Base interactions energy: -394.040 where: short stacking energy: -137.062 Base-Backbone interact. energy: -0.058 local terms energy: -136.781427 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.891 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -536.422069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.422069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.068097 (E_RNA) where: Base-Base interactions energy: -402.326 where: short stacking energy: -145.409 Base-Backbone interact. energy: 0.298 local terms energy: -135.040623 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -37.909 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: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -522.814941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.814941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.812189 (E_RNA) where: Base-Base interactions energy: -392.463 where: short stacking energy: -142.772 Base-Backbone interact. energy: 0.415 local terms energy: -131.764195 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -38.536 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: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -511.623333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.623333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.405340 (E_RNA) where: Base-Base interactions energy: -386.266 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.751 local terms energy: -126.388787 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -37.218 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -507.886612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.886612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.147356 (E_RNA) where: Base-Base interactions energy: -379.734 where: short stacking energy: -131.789 Base-Backbone interact. energy: -0.713 local terms energy: -129.417604 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -449.457293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.457293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.471274 (E_RNA) where: Base-Base interactions energy: -346.500 where: short stacking energy: -118.300 Base-Backbone interact. energy: 3.334 local terms energy: -110.305243 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -574.891233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.891233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.443631 (E_RNA) where: Base-Base interactions energy: -418.795 where: short stacking energy: -155.515 Base-Backbone interact. energy: 1.347 local terms energy: -157.995850 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -40.429 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: 2, replica: 9 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -598.870011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.870011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.081059 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -163.555 Base-Backbone interact. energy: -0.164 local terms energy: -159.322338 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -48.320 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -591.125661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.125661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.256705 (E_RNA) where: Base-Base interactions energy: -436.202 where: short stacking energy: -168.098 Base-Backbone interact. energy: -0.006 local terms energy: -155.048706 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -560.885811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.885811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.341066 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.177 local terms energy: -145.484630 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -43.236 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: 2 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -552.302355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.302355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.618637 (E_RNA) where: Base-Base interactions energy: -408.077 where: short stacking energy: -150.245 Base-Backbone interact. energy: -1.305 local terms energy: -143.236550 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -509.159066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.159066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.580440 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -142.850 Base-Backbone interact. energy: -0.994 local terms energy: -128.268168 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -533.096926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.096926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.927672 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -145.938 Base-Backbone interact. energy: -1.041 local terms energy: -135.581486 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -34.684 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -40.001 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: 152 Temperature: 1.250000 Total energy: -507.009241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.009241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.417985 (E_RNA) where: Base-Base interactions energy: -382.226 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.602 local terms energy: -124.589962 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -512.921006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.921006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.213881 (E_RNA) where: Base-Base interactions energy: -386.516 where: short stacking energy: -139.139 Base-Backbone interact. energy: -0.394 local terms energy: -127.303835 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -39.101 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: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -485.726479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.726479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.946900 (E_RNA) where: Base-Base interactions energy: -382.553 where: short stacking energy: -140.793 Base-Backbone interact. energy: 5.423 local terms energy: -110.817299 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -584.193277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.193277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.384131 (E_RNA) where: Base-Base interactions energy: -433.676 where: short stacking energy: -164.036 Base-Backbone interact. energy: 0.562 local terms energy: -151.269627 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -36.536 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -41.237 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: 153 Temperature: 0.950000 Total energy: -600.249737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.249737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.698895 (E_RNA) where: Base-Base interactions energy: -441.449 where: short stacking energy: -170.289 Base-Backbone interact. energy: -0.238 local terms energy: -159.011926 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -47.423 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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -588.068769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.552210 (E_RNA) where: Base-Base interactions energy: -430.560 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.584 local terms energy: -157.407991 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -33.717 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -556.426493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.426493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.885859 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.922 local terms energy: -145.523231 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -43.316 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: 2 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -545.359815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.786771 (E_RNA) where: Base-Base interactions energy: -398.607 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.197 local terms energy: -146.982121 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -40.485 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: 153 Temperature: 1.150000 Total energy: -533.957669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.957669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.190569 (E_RNA) where: Base-Base interactions energy: -391.707 where: short stacking energy: -149.217 Base-Backbone interact. energy: -0.534 local terms energy: -142.948940 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -510.848458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.848458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.010105 (E_RNA) where: Base-Base interactions energy: -372.671 where: short stacking energy: -130.343 Base-Backbone interact. energy: 1.372 local terms energy: -140.801030 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -523.451636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.451636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.969302 (E_RNA) where: Base-Base interactions energy: -402.830 where: short stacking energy: -145.833 Base-Backbone interact. energy: 0.525 local terms energy: -124.731242 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -519.557932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.557932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.433288 (E_RNA) where: Base-Base interactions energy: -377.828 where: short stacking energy: -137.089 Base-Backbone interact. energy: -1.026 local terms energy: -141.579477 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -446.311518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.311518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.247787 (E_RNA) where: Base-Base interactions energy: -349.284 where: short stacking energy: -123.406 Base-Backbone interact. energy: 2.176 local terms energy: -105.139619 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -618.389038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.389038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.493650 (E_RNA) where: Base-Base interactions energy: -446.572 where: short stacking energy: -169.705 Base-Backbone interact. energy: -0.001 local terms energy: -171.921068 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -28.863 tors. eta vs tors. theta energy: -50.013 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -573.474795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.474795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.801210 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -154.915 Base-Backbone interact. energy: 0.186 local terms energy: -161.752852 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -598.210125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.210125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.587294 (E_RNA) where: Base-Base interactions energy: -435.781 where: short stacking energy: -169.422 Base-Backbone interact. energy: -0.001 local terms energy: -162.805324 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -559.317326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.089734 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -154.371 Base-Backbone interact. energy: 0.815 local terms energy: -147.379111 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -554.767651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548695 (E_RNA) where: Base-Base interactions energy: -417.848 where: short stacking energy: -159.715 Base-Backbone interact. energy: 0.079 local terms energy: -137.780298 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -42.429 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -544.032577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.032577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.602416 (E_RNA) where: Base-Base interactions energy: -404.010 where: short stacking energy: -153.071 Base-Backbone interact. energy: 1.424 local terms energy: -142.017090 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -36.502 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: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -529.424494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.424494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.817131 (E_RNA) where: Base-Base interactions energy: -396.315 where: short stacking energy: -143.374 Base-Backbone interact. energy: 0.019 local terms energy: -137.266161 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.745 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -504.341984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.341984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.910473 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.084 local terms energy: -113.889546 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -9.710 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -36.534 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -508.620627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.620627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.871952 (E_RNA) where: Base-Base interactions energy: -377.021 where: short stacking energy: -137.640 Base-Backbone interact. energy: 0.030 local terms energy: -134.881481 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -38.613 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -435.881969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.881969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.008074 (E_RNA) where: Base-Base interactions energy: -326.419 where: short stacking energy: -115.296 Base-Backbone interact. energy: 1.324 local terms energy: -116.913772 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -610.502810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.502810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.918243 (E_RNA) where: Base-Base interactions energy: -446.990 where: short stacking energy: -174.871 Base-Backbone interact. energy: -0.000 local terms energy: -163.927947 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -603.881585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.881585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.129448 (E_RNA) where: Base-Base interactions energy: -442.534 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.000 local terms energy: -162.188483 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -567.072116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.072116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.341558 (E_RNA) where: Base-Base interactions energy: -430.350 where: short stacking energy: -160.753 Base-Backbone interact. energy: 0.470 local terms energy: -137.462404 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -554.999045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.822422 (E_RNA) where: Base-Base interactions energy: -413.141 where: short stacking energy: -156.769 Base-Backbone interact. energy: -0.953 local terms energy: -141.728506 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -37.545 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: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -555.646717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.646717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.030877 (E_RNA) where: Base-Base interactions energy: -404.579 where: short stacking energy: -147.317 Base-Backbone interact. energy: 0.811 local terms energy: -152.262632 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -42.929 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -543.455734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.455734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.202740 (E_RNA) where: Base-Base interactions energy: -405.268 where: short stacking energy: -153.452 Base-Backbone interact. energy: 2.246 local terms energy: -141.180520 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -527.113086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.113086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.646443 (E_RNA) where: Base-Base interactions energy: -381.244 where: short stacking energy: -137.465 Base-Backbone interact. energy: -2.311 local terms energy: -146.696307 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.604 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -494.129508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.129508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.070832 (E_RNA) where: Base-Base interactions energy: -374.507 where: short stacking energy: -137.182 Base-Backbone interact. energy: 1.324 local terms energy: -124.888651 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -481.592869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.592869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.312732 (E_RNA) where: Base-Base interactions energy: -358.752 where: short stacking energy: -128.051 Base-Backbone interact. energy: 2.626 local terms energy: -129.186014 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -31.889 Dist. restrs. and SS energy: 3.720 (S_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: 155 Temperature: 1.350000 Total energy: -472.796958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.796958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.960554 (E_RNA) where: Base-Base interactions energy: -353.704 where: short stacking energy: -129.722 Base-Backbone interact. energy: -0.380 local terms energy: -120.876867 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -34.942 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: 1, replica: 9 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -609.448089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.448089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.701715 (E_RNA) where: Base-Base interactions energy: -438.483 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.740 local terms energy: -170.478548 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -35.255 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -596.326307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.712180 (E_RNA) where: Base-Base interactions energy: -439.473 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.003 local terms energy: -161.594957 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -565.085198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.085198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.535154 (E_RNA) where: Base-Base interactions energy: -419.095 where: short stacking energy: -157.220 Base-Backbone interact. energy: 0.595 local terms energy: -147.035690 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -40.216 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -573.873192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.873192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890344 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -155.462 Base-Backbone interact. energy: -1.063 local terms energy: -151.114890 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -41.080 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: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -537.256930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.256930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058427 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -152.811 Base-Backbone interact. energy: -0.772 local terms energy: -131.030277 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -39.366 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: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -557.164212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.164212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.793570 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.364 local terms energy: -138.970465 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -525.574059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.574059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.377988 (E_RNA) where: Base-Base interactions energy: -389.915 where: short stacking energy: -143.384 Base-Backbone interact. energy: -0.382 local terms energy: -138.081258 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -508.145854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.145854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.598136 (E_RNA) where: Base-Base interactions energy: -380.747 where: short stacking energy: -136.748 Base-Backbone interact. energy: 0.579 local terms energy: -132.430157 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -481.535280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.535280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.705169 (E_RNA) where: Base-Base interactions energy: -366.106 where: short stacking energy: -132.050 Base-Backbone interact. energy: 2.508 local terms energy: -123.107272 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -488.001829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.001829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.281815 (E_RNA) where: Base-Base interactions energy: -368.963 where: short stacking energy: -133.352 Base-Backbone interact. energy: -0.495 local terms energy: -122.596883 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -605.384054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.384054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.494757 (E_RNA) where: Base-Base interactions energy: -442.644 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.413 local terms energy: -162.437004 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -47.529 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: 157 Temperature: 0.950000 Total energy: -567.168579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.168579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.480898 (E_RNA) where: Base-Base interactions energy: -415.057 where: short stacking energy: -156.346 Base-Backbone interact. energy: 0.599 local terms energy: -153.022205 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -595.833174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.833174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.150129 (E_RNA) where: Base-Base interactions energy: -434.206 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.058 local terms energy: -162.166327 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -547.982911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.389083 (E_RNA) where: Base-Base interactions energy: -415.400 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.534 local terms energy: -132.454605 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -550.051385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.051385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.838436 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -156.169 Base-Backbone interact. energy: 1.224 local terms energy: -143.732361 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -43.031 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -553.392184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.392184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.073599 (E_RNA) where: Base-Base interactions energy: -417.888 where: short stacking energy: -154.006 Base-Backbone interact. energy: 4.472 local terms energy: -141.835059 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -517.382762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.382762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.554576 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -143.409 Base-Backbone interact. energy: -0.005 local terms energy: -134.338788 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -39.252 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -517.906563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.906563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.487455 (E_RNA) where: Base-Base interactions energy: -394.631 where: short stacking energy: -139.288 Base-Backbone interact. energy: 2.570 local terms energy: -130.900112 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.474 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -455.709841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.709841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.537957 (E_RNA) where: Base-Base interactions energy: -353.241 where: short stacking energy: -118.022 Base-Backbone interact. energy: 0.209 local terms energy: -105.506138 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.666 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -478.612364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.612364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.106264 (E_RNA) where: Base-Base interactions energy: -355.274 where: short stacking energy: -122.627 Base-Backbone interact. energy: -1.354 local terms energy: -124.570086 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -32.766 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -605.324624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.324624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.529583 (E_RNA) where: Base-Base interactions energy: -431.653 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.000 local terms energy: -173.875793 where: bonds (distance) C4'-P energy: -34.771 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -580.911960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.911960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.580033 (E_RNA) where: Base-Base interactions energy: -427.963 where: short stacking energy: -158.908 Base-Backbone interact. energy: 0.444 local terms energy: -154.060728 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -41.220 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: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -545.999095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.999095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.415416 (E_RNA) where: Base-Base interactions energy: -403.298 where: short stacking energy: -144.392 Base-Backbone interact. energy: 0.620 local terms energy: -143.737107 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -38.075 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: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -580.952329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.952329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.224682 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -158.366 Base-Backbone interact. energy: -0.002 local terms energy: -156.795714 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -547.419756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.419756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.459469 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -156.708 Base-Backbone interact. energy: 0.612 local terms energy: -138.286731 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -40.558 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: 6, replica: 2 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -534.480435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.480435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.213283 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -145.071 Base-Backbone interact. energy: -0.013 local terms energy: -140.682432 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -37.867 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: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -526.290710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.290710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.749199 (E_RNA) where: Base-Base interactions energy: -391.260 where: short stacking energy: -143.321 Base-Backbone interact. energy: -1.708 local terms energy: -133.807647 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -528.277995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.277995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.314972 (E_RNA) where: Base-Base interactions energy: -396.287 where: short stacking energy: -151.329 Base-Backbone interact. energy: 0.321 local terms energy: -137.349179 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -42.406 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -488.101403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.101403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.923558 (E_RNA) where: Base-Base interactions energy: -360.237 where: short stacking energy: -133.463 Base-Backbone interact. energy: -0.655 local terms energy: -130.032335 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -448.399824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.399824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.315231 (E_RNA) where: Base-Base interactions energy: -339.256 where: short stacking energy: -125.914 Base-Backbone interact. energy: 0.687 local terms energy: -114.745850 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.420120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.420120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.693604 (E_RNA) where: Base-Base interactions energy: -445.230 where: short stacking energy: -169.682 Base-Backbone interact. energy: -0.003 local terms energy: -160.461055 where: bonds (distance) C4'-P energy: -31.518 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -50.316 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -585.037442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.037442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.358899 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -160.264 Base-Backbone interact. energy: 1.489 local terms energy: -154.082114 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -42.826 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -541.235038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.235038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.818275 (E_RNA) where: Base-Base interactions energy: -397.693 where: short stacking energy: -146.815 Base-Backbone interact. energy: -0.849 local terms energy: -143.276173 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -587.503175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.503175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.792083 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -166.697 Base-Backbone interact. energy: -0.011 local terms energy: -161.583576 where: bonds (distance) C4'-P energy: -30.896 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -559.386075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.386075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.800018 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -154.452 Base-Backbone interact. energy: 0.647 local terms energy: -144.474466 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -39.638 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: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -543.418190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.418190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.532946 (E_RNA) where: Base-Base interactions energy: -404.604 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.504 local terms energy: -140.597204 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -529.532820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.532820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.106696 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -141.613 Base-Backbone interact. energy: 1.556 local terms energy: -141.423582 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -40.416 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: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -525.740167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.740167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.777265 (E_RNA) where: Base-Base interactions energy: -394.108 where: short stacking energy: -141.834 Base-Backbone interact. energy: 0.054 local terms energy: -132.723501 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -511.529397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.529397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.267213 (E_RNA) where: Base-Base interactions energy: -381.488 where: short stacking energy: -141.317 Base-Backbone interact. energy: -1.101 local terms energy: -129.678849 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -456.342949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.342949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.338957 (E_RNA) where: Base-Base interactions energy: -342.921 where: short stacking energy: -124.858 Base-Backbone interact. energy: 2.665 local terms energy: -118.082802 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -602.890362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.890362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.003114 (E_RNA) where: Base-Base interactions energy: -442.955 where: short stacking energy: -167.079 Base-Backbone interact. energy: -0.001 local terms energy: -160.047009 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -570.982849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.982849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.770532 (E_RNA) where: Base-Base interactions energy: -424.729 where: short stacking energy: -155.423 Base-Backbone interact. energy: -0.753 local terms energy: -146.288455 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -39.701 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: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -602.568070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.568070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.901895 (E_RNA) where: Base-Base interactions energy: -444.027 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.010 local terms energy: -158.864852 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -52.077 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -534.898192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.274333 (E_RNA) where: Base-Base interactions energy: -395.145 where: short stacking energy: -152.791 Base-Backbone interact. energy: 0.203 local terms energy: -141.332897 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -42.351 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: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -544.598896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.598896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.648373 (E_RNA) where: Base-Base interactions energy: -415.595 where: short stacking energy: -154.923 Base-Backbone interact. energy: 6.007 local terms energy: -136.060701 where: bonds (distance) C4'-P energy: -11.699 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -41.686 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -539.106780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.106780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.039697 (E_RNA) where: Base-Base interactions energy: -405.886 where: short stacking energy: -150.740 Base-Backbone interact. energy: -1.479 local terms energy: -132.673886 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -42.117 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -541.074050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.074050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.242653 (E_RNA) where: Base-Base interactions energy: -398.762 where: short stacking energy: -147.037 Base-Backbone interact. energy: -1.344 local terms energy: -146.136172 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -42.287 Dist. restrs. and SS energy: 5.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -514.988984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.988984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.096869 (E_RNA) where: Base-Base interactions energy: -382.099 where: short stacking energy: -135.313 Base-Backbone interact. energy: 3.872 local terms energy: -138.870099 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -39.663 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -490.112197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.112197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.294639 (E_RNA) where: Base-Base interactions energy: -374.941 where: short stacking energy: -131.834 Base-Backbone interact. energy: 0.610 local terms energy: -116.964248 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -37.815 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: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -461.169949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.169949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.576306 (E_RNA) where: Base-Base interactions energy: -349.523 where: short stacking energy: -133.340 Base-Backbone interact. energy: 0.947 local terms energy: -117.999472 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -614.879963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.879963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.024387 (E_RNA) where: Base-Base interactions energy: -446.900 where: short stacking energy: -171.346 Base-Backbone interact. energy: -0.001 local terms energy: -168.123365 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -49.387 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -602.265049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.265049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.591895 (E_RNA) where: Base-Base interactions energy: -436.752 where: short stacking energy: -166.246 Base-Backbone interact. energy: -0.012 local terms energy: -165.827602 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -573.802795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.802795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.539589 (E_RNA) where: Base-Base interactions energy: -418.193 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.999 local terms energy: -155.347037 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -44.683 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -548.619727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.619727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.013035 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -144.963 Base-Backbone interact. energy: -0.644 local terms energy: -146.675547 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -38.619 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: 161 Temperature: 1.100000 Total energy: -551.377432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.377432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.054812 (E_RNA) where: Base-Base interactions energy: -408.918 where: short stacking energy: -151.151 Base-Backbone interact. energy: 0.613 local terms energy: -144.309890 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -531.798872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.798872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.483036 (E_RNA) where: Base-Base interactions energy: -401.241 where: short stacking energy: -142.078 Base-Backbone interact. energy: -0.177 local terms energy: -131.064712 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -40.177 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: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -536.013183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.013183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.696519 (E_RNA) where: Base-Base interactions energy: -397.906 where: short stacking energy: -143.290 Base-Backbone interact. energy: -1.993 local terms energy: -139.059750 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -515.765918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.765918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.229326 (E_RNA) where: Base-Base interactions energy: -387.939 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.076 local terms energy: -128.214530 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -34.478 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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -467.977816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.977816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.599397 (E_RNA) where: Base-Base interactions energy: -357.487 where: short stacking energy: -133.358 Base-Backbone interact. energy: 0.871 local terms energy: -112.983546 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -33.183 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: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -446.657394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.657394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.543986 (E_RNA) where: Base-Base interactions energy: -352.895 where: short stacking energy: -133.658 Base-Backbone interact. energy: -0.408 local terms energy: -98.240281 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -29.204 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -612.644128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.644128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.720819 (E_RNA) where: Base-Base interactions energy: -445.682 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.002 local terms energy: -167.036108 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -48.252 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: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -593.181693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.181693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.366161 (E_RNA) where: Base-Base interactions energy: -436.456 where: short stacking energy: -165.699 Base-Backbone interact. energy: -0.008 local terms energy: -158.186804 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -571.638064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.638064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.031105 (E_RNA) where: Base-Base interactions energy: -424.076 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.077 local terms energy: -147.877618 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -41.905 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -552.683632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.683632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.703521 (E_RNA) where: Base-Base interactions energy: -408.906 where: short stacking energy: -145.429 Base-Backbone interact. energy: -0.405 local terms energy: -144.392156 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -550.234306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.234306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.211627 (E_RNA) where: Base-Base interactions energy: -409.306 where: short stacking energy: -152.572 Base-Backbone interact. energy: -0.968 local terms energy: -140.938048 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -39.527 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: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -544.111607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.111607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.917765 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -147.856 Base-Backbone interact. energy: 1.532 local terms energy: -133.956611 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -541.498307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023145 (E_RNA) where: Base-Base interactions energy: -409.832 where: short stacking energy: -150.392 Base-Backbone interact. energy: 0.619 local terms energy: -132.810025 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -37.844 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: 162 Temperature: 1.250000 Total energy: -517.837307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.837307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.093982 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -143.359 Base-Backbone interact. energy: 0.067 local terms energy: -127.113158 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -37.051 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -498.362943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.362943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.407595 (E_RNA) where: Base-Base interactions energy: -366.371 where: short stacking energy: -135.563 Base-Backbone interact. energy: -0.051 local terms energy: -132.985680 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -437.760466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.760466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.003355 (E_RNA) where: Base-Base interactions energy: -329.226 where: short stacking energy: -117.690 Base-Backbone interact. energy: -0.694 local terms energy: -114.083480 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 6.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -606.823637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.823637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.036404 (E_RNA) where: Base-Base interactions energy: -444.697 where: short stacking energy: -171.499 Base-Backbone interact. energy: -0.001 local terms energy: -162.339064 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.371 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: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -589.975082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.975082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.273778 (E_RNA) where: Base-Base interactions energy: -430.506 where: short stacking energy: -160.893 Base-Backbone interact. energy: -0.001 local terms energy: -159.766242 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -557.745113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.745113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.987135 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.030 local terms energy: -146.812196 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -550.913149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.913149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.184128 (E_RNA) where: Base-Base interactions energy: -402.578 where: short stacking energy: -150.400 Base-Backbone interact. energy: 1.867 local terms energy: -151.472981 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -39.775 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: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -540.393119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.393119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.152473 (E_RNA) where: Base-Base interactions energy: -409.499 where: short stacking energy: -144.310 Base-Backbone interact. energy: 4.295 local terms energy: -135.948545 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -38.201 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: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -537.487868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.487868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.824607 (E_RNA) where: Base-Base interactions energy: -388.494 where: short stacking energy: -136.180 Base-Backbone interact. energy: -0.103 local terms energy: -149.385713 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -39.219 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -538.240855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.240855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.089680 (E_RNA) where: Base-Base interactions energy: -396.715 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.324 local terms energy: -143.238553 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -505.298513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.298513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.910792 (E_RNA) where: Base-Base interactions energy: -380.561 where: short stacking energy: -138.434 Base-Backbone interact. energy: -0.033 local terms energy: -125.317277 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -485.041857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.041857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.837483 (E_RNA) where: Base-Base interactions energy: -367.594 where: short stacking energy: -132.605 Base-Backbone interact. energy: 1.753 local terms energy: -120.995777 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -37.783 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -415.767774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.767774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.041434 (E_RNA) where: Base-Base interactions energy: -303.010 where: short stacking energy: -111.837 Base-Backbone interact. energy: -0.599 local terms energy: -121.432416 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -32.872 Dist. restrs. and SS energy: 9.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -594.339025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.736478 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.001 local terms energy: -160.440883 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -597.417255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.736849 (E_RNA) where: Base-Base interactions energy: -425.935 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.001 local terms energy: -171.800747 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -35.766 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -549.125395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.428217 (E_RNA) where: Base-Base interactions energy: -413.045 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.998 local terms energy: -137.385638 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -36.619 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -550.427380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.675128 (E_RNA) where: Base-Base interactions energy: -410.136 where: short stacking energy: -146.601 Base-Backbone interact. energy: 0.777 local terms energy: -141.316420 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -43.206 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -550.292684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.292684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.925370 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -150.291 Base-Backbone interact. energy: 2.247 local terms energy: -142.215896 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -534.671995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.671995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.072734 (E_RNA) where: Base-Base interactions energy: -402.837 where: short stacking energy: -144.029 Base-Backbone interact. energy: 2.660 local terms energy: -135.895260 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -38.469 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -540.362981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.362981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.620194 (E_RNA) where: Base-Base interactions energy: -399.840 where: short stacking energy: -145.398 Base-Backbone interact. energy: -0.926 local terms energy: -139.854449 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -516.459676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.459676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.268448 (E_RNA) where: Base-Base interactions energy: -382.488 where: short stacking energy: -139.202 Base-Backbone interact. energy: 2.526 local terms energy: -137.306303 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -44.082 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: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -435.300213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.300213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.188949 (E_RNA) where: Base-Base interactions energy: -336.468 where: short stacking energy: -116.160 Base-Backbone interact. energy: 0.344 local terms energy: -102.065716 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -14.858 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -474.446162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.446162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.549899 (E_RNA) where: Base-Base interactions energy: -346.118 where: short stacking energy: -125.940 Base-Backbone interact. energy: -0.380 local terms energy: -134.051675 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 6.104 (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: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -595.572636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.572636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.578884 (E_RNA) where: Base-Base interactions energy: -437.307 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.004 local terms energy: -158.936439 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -598.237895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.237895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401188 (E_RNA) where: Base-Base interactions energy: -440.935 where: short stacking energy: -167.153 Base-Backbone interact. energy: -0.000 local terms energy: -157.466103 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -549.720841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.720841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.602722 (E_RNA) where: Base-Base interactions energy: -397.859 where: short stacking energy: -144.975 Base-Backbone interact. energy: 1.189 local terms energy: -153.932949 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -38.137 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -555.063110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.063110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.345640 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -146.306 Base-Backbone interact. energy: 1.855 local terms energy: -138.732161 where: bonds (distance) C4'-P energy: -24.017 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -42.324 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: 165 Temperature: 1.100000 Total energy: -545.694148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.694148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.847822 (E_RNA) where: Base-Base interactions energy: -409.980 where: short stacking energy: -154.094 Base-Backbone interact. energy: 0.071 local terms energy: -136.938442 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -35.496 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -531.459756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.459756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.328777 (E_RNA) where: Base-Base interactions energy: -396.030 where: short stacking energy: -142.968 Base-Backbone interact. energy: 2.832 local terms energy: -139.130547 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -37.305 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -539.791666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.791666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.708192 (E_RNA) where: Base-Base interactions energy: -394.002 where: short stacking energy: -145.936 Base-Backbone interact. energy: 0.625 local terms energy: -148.331211 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -527.478622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.478622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.185987 (E_RNA) where: Base-Base interactions energy: -396.026 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.806 local terms energy: -132.354607 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -39.956 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -417.121614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.121614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.649104 (E_RNA) where: Base-Base interactions energy: -306.323 where: short stacking energy: -113.074 Base-Backbone interact. energy: 0.325 local terms energy: -117.651170 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -29.103 Dist. restrs. and SS energy: 6.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -479.274772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.274772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.924611 (E_RNA) where: Base-Base interactions energy: -358.880 where: short stacking energy: -131.821 Base-Backbone interact. energy: -0.459 local terms energy: -122.586345 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -33.904 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -610.530823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.530823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.609109 (E_RNA) where: Base-Base interactions energy: -444.174 where: short stacking energy: -164.263 Base-Backbone interact. energy: -0.000 local terms energy: -166.434915 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -50.962 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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -583.007300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.007300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.230978 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -151.812 Base-Backbone interact. energy: -0.241 local terms energy: -158.038317 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -553.686001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.686001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.288795 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -149.931 Base-Backbone interact. energy: 1.060 local terms energy: -144.075746 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -563.920662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.920662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.107446 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -153.664 Base-Backbone interact. energy: 1.951 local terms energy: -151.381098 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -39.811 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: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -531.749795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.749795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.591505 (E_RNA) where: Base-Base interactions energy: -397.805 where: short stacking energy: -140.976 Base-Backbone interact. energy: 4.213 local terms energy: -138.999390 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -42.539 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: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -537.993956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.993956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.345714 (E_RNA) where: Base-Base interactions energy: -399.540 where: short stacking energy: -137.288 Base-Backbone interact. energy: -0.020 local terms energy: -138.785552 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -39.279 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -523.984989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.984989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.964751 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -141.713 Base-Backbone interact. energy: 0.520 local terms energy: -132.810248 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 1.980 (S_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: 166 Temperature: 1.250000 Total energy: -531.517407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.517407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.846257 (E_RNA) where: Base-Base interactions energy: -392.885 where: short stacking energy: -140.963 Base-Backbone interact. energy: 0.064 local terms energy: -141.045259 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -497.485603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.485603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.032633 (E_RNA) where: Base-Base interactions energy: -380.006 where: short stacking energy: -133.777 Base-Backbone interact. energy: 0.083 local terms energy: -118.109808 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -38.234 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: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -393.820763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.820763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.888493 (E_RNA) where: Base-Base interactions energy: -300.804 where: short stacking energy: -108.277 Base-Backbone interact. energy: -1.489 local terms energy: -102.595920 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 11.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -616.806037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.806037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.060001 (E_RNA) where: Base-Base interactions energy: -448.008 where: short stacking energy: -174.385 Base-Backbone interact. energy: -0.000 local terms energy: -169.051722 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -593.186136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.186136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.534030 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -168.931 Base-Backbone interact. energy: -0.030 local terms energy: -153.888977 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -568.046668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.046668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.537466 (E_RNA) where: Base-Base interactions energy: -415.863 where: short stacking energy: -150.905 Base-Backbone interact. energy: 0.063 local terms energy: -152.737773 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -562.798714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.798714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.298932 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.776 local terms energy: -148.046688 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -26.411 tors. eta vs tors. theta energy: -42.490 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -538.626475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.626475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.856134 (E_RNA) where: Base-Base interactions energy: -406.170 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.146 local terms energy: -134.540349 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -36.563 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: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -536.842043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.842043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.082814 (E_RNA) where: Base-Base interactions energy: -403.613 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.019 local terms energy: -133.451613 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -530.350372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.350372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.624891 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -146.758 Base-Backbone interact. energy: -0.873 local terms energy: -142.018130 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -527.500394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.500394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.925679 (E_RNA) where: Base-Base interactions energy: -393.275 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.684 local terms energy: -135.967110 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -499.453960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.453960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.316400 (E_RNA) where: Base-Base interactions energy: -369.553 where: short stacking energy: -124.243 Base-Backbone interact. energy: 0.791 local terms energy: -132.554729 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -408.507467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.507467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.540024 (E_RNA) where: Base-Base interactions energy: -303.145 where: short stacking energy: -108.931 Base-Backbone interact. energy: 0.283 local terms energy: -114.677135 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -616.353761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.353761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.603327 (E_RNA) where: Base-Base interactions energy: -445.249 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.241 local terms energy: -171.112659 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -595.438285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.438285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.576701 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.126 local terms energy: -158.787358 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -34.905 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -560.561185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.561185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.327522 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -150.560 Base-Backbone interact. energy: -0.150 local terms energy: -145.856618 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -40.719 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -564.130943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.130943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.926122 (E_RNA) where: Base-Base interactions energy: -414.135 where: short stacking energy: -152.129 Base-Backbone interact. energy: 0.873 local terms energy: -151.663755 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -41.855 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -552.167527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.167527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.901458 (E_RNA) where: Base-Base interactions energy: -396.798 where: short stacking energy: -143.118 Base-Backbone interact. energy: -0.441 local terms energy: -155.662072 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -41.932 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -535.076640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.076640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.116844 (E_RNA) where: Base-Base interactions energy: -400.050 where: short stacking energy: -148.210 Base-Backbone interact. energy: 0.477 local terms energy: -136.543926 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -37.303 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -523.857325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.857325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.935307 (E_RNA) where: Base-Base interactions energy: -391.062 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.865 local terms energy: -134.008542 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -510.933178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.933178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.452668 (E_RNA) where: Base-Base interactions energy: -381.990 where: short stacking energy: -131.350 Base-Backbone interact. energy: -0.625 local terms energy: -128.837653 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -39.517 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: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -505.809061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.809061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.359022 (E_RNA) where: Base-Base interactions energy: -379.733 where: short stacking energy: -137.257 Base-Backbone interact. energy: 2.432 local terms energy: -130.057678 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -425.172904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.172904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.535154 (E_RNA) where: Base-Base interactions energy: -320.209 where: short stacking energy: -115.657 Base-Backbone interact. energy: -0.626 local terms energy: -109.700843 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -29.938 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: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -618.739087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.739087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.817194 (E_RNA) where: Base-Base interactions energy: -457.333 where: short stacking energy: -173.509 Base-Backbone interact. energy: -0.002 local terms energy: -161.482337 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -573.831543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.831543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.531280 (E_RNA) where: Base-Base interactions energy: -424.915 where: short stacking energy: -154.754 Base-Backbone interact. energy: -0.534 local terms energy: -149.082131 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -575.298551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.298551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458337 (E_RNA) where: Base-Base interactions energy: -420.804 where: short stacking energy: -166.018 Base-Backbone interact. energy: -0.001 local terms energy: -155.424513 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -557.847119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.212509 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -141.531 Base-Backbone interact. energy: -0.040 local terms energy: -150.634337 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -40.683 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -537.305788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.305788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.361897 (E_RNA) where: Base-Base interactions energy: -404.889 where: short stacking energy: -147.266 Base-Backbone interact. energy: 0.271 local terms energy: -134.743512 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -41.942 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: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -526.949896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.949896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.900297 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -142.558 Base-Backbone interact. energy: 4.882 local terms energy: -134.888352 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -38.489 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -517.276943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.276943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.961576 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.431 local terms energy: -138.914061 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -513.191526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.191526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.176653 (E_RNA) where: Base-Base interactions energy: -379.366 where: short stacking energy: -140.452 Base-Backbone interact. energy: -0.200 local terms energy: -138.610483 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 4.985 (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: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -507.413290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.413290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704702 (E_RNA) where: Base-Base interactions energy: -376.108 where: short stacking energy: -141.494 Base-Backbone interact. energy: 0.383 local terms energy: -137.979832 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -418.578564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.578564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.685566 (E_RNA) where: Base-Base interactions energy: -319.265 where: short stacking energy: -104.875 Base-Backbone interact. energy: 1.317 local terms energy: -107.737090 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -609.770769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.770769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.806655 (E_RNA) where: Base-Base interactions energy: -450.772 where: short stacking energy: -169.150 Base-Backbone interact. energy: -0.280 local terms energy: -158.755005 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -51.376 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: 170 Temperature: 0.950000 Total energy: -570.138575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.138575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.994799 (E_RNA) where: Base-Base interactions energy: -416.662 where: short stacking energy: -150.519 Base-Backbone interact. energy: -1.946 local terms energy: -152.387642 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -40.390 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -567.841812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.841812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281957 (E_RNA) where: Base-Base interactions energy: -417.246 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.875 local terms energy: -150.161264 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -572.665458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.665458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.758295 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.397 local terms energy: -144.374863 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -45.151 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: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -542.394100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.394100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.814952 (E_RNA) where: Base-Base interactions energy: -400.785 where: short stacking energy: -145.965 Base-Backbone interact. energy: -0.300 local terms energy: -141.730088 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -39.599 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: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -544.745755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.745755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.880052 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -150.998 Base-Backbone interact. energy: 0.561 local terms energy: -140.139473 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -41.687 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: 7, replica: 1 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -508.793923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.793923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.739261 (E_RNA) where: Base-Base interactions energy: -378.451 where: short stacking energy: -137.849 Base-Backbone interact. energy: 3.875 local terms energy: -135.163509 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.945 (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: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -513.968905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.968905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.997834 (E_RNA) where: Base-Base interactions energy: -389.160 where: short stacking energy: -145.548 Base-Backbone interact. energy: -0.744 local terms energy: -125.093732 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -36.721 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -497.453112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.453112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.186305 (E_RNA) where: Base-Base interactions energy: -373.551 where: short stacking energy: -131.148 Base-Backbone interact. energy: -0.311 local terms energy: -125.324484 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -36.329 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -407.943294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.943294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.212573 (E_RNA) where: Base-Base interactions energy: -312.729 where: short stacking energy: -108.788 Base-Backbone interact. energy: 2.945 local terms energy: -101.428217 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -606.737573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.737573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.174572 (E_RNA) where: Base-Base interactions energy: -438.264 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.041 local terms energy: -168.869299 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -569.437959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.437959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346527 (E_RNA) where: Base-Base interactions energy: -429.577 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.710 local terms energy: -140.059908 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -40.151 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -572.441327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.441327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158973 (E_RNA) where: Base-Base interactions energy: -424.180 where: short stacking energy: -157.492 Base-Backbone interact. energy: -0.189 local terms energy: -148.790041 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -40.098 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: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -577.560048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.560048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.187577 (E_RNA) where: Base-Base interactions energy: -425.586 where: short stacking energy: -161.355 Base-Backbone interact. energy: -0.001 local terms energy: -153.425070 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -48.610 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -542.128376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.128376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.333537 (E_RNA) where: Base-Base interactions energy: -396.103 where: short stacking energy: -142.394 Base-Backbone interact. energy: 1.957 local terms energy: -150.188320 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -534.629907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.629907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.086684 (E_RNA) where: Base-Base interactions energy: -397.815 where: short stacking energy: -139.376 Base-Backbone interact. energy: -0.368 local terms energy: -139.903558 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -40.600 Dist. restrs. and SS energy: 3.457 (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: 10 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -543.335665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.335665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.707242 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -139.385 Base-Backbone interact. energy: -0.516 local terms energy: -146.551437 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -503.766711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.766711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.568570 (E_RNA) where: Base-Base interactions energy: -369.144 where: short stacking energy: -134.391 Base-Backbone interact. energy: 2.814 local terms energy: -138.238471 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -36.343 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -485.045219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.045219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.371425 (E_RNA) where: Base-Base interactions energy: -363.138 where: short stacking energy: -131.537 Base-Backbone interact. energy: -0.700 local terms energy: -122.532953 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -422.345321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.345321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.438915 (E_RNA) where: Base-Base interactions energy: -325.976 where: short stacking energy: -111.368 Base-Backbone interact. energy: 3.453 local terms energy: -104.915632 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -608.180224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.180224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.305952 (E_RNA) where: Base-Base interactions energy: -441.701 where: short stacking energy: -171.662 Base-Backbone interact. energy: -0.004 local terms energy: -166.601117 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.101 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: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -575.429765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.429765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.364201 (E_RNA) where: Base-Base interactions energy: -417.366 where: short stacking energy: -154.968 Base-Backbone interact. energy: -1.749 local terms energy: -157.249119 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -41.234 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -577.975783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.975783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.229479 (E_RNA) where: Base-Base interactions energy: -424.467 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.006 local terms energy: -155.248899 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -559.770270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.770270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.797694 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -148.683 Base-Backbone interact. energy: 2.815 local terms energy: -150.579808 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -42.041 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -547.954071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.954071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.460246 (E_RNA) where: Base-Base interactions energy: -402.124 where: short stacking energy: -146.040 Base-Backbone interact. energy: 0.372 local terms energy: -146.708214 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -519.469510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.469510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.857410 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -142.085 Base-Backbone interact. energy: 0.320 local terms energy: -127.462913 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -522.288186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.288186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.837567 (E_RNA) where: Base-Base interactions energy: -380.225 where: short stacking energy: -134.734 Base-Backbone interact. energy: -0.813 local terms energy: -143.799316 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -528.509435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.509435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.083697 (E_RNA) where: Base-Base interactions energy: -400.829 where: short stacking energy: -139.288 Base-Backbone interact. energy: 0.593 local terms energy: -128.847544 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -487.551157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.551157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.186313 (E_RNA) where: Base-Base interactions energy: -358.092 where: short stacking energy: -125.258 Base-Backbone interact. energy: 0.412 local terms energy: -130.507045 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -417.528317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.528317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.689709 (E_RNA) where: Base-Base interactions energy: -316.277 where: short stacking energy: -116.093 Base-Backbone interact. energy: 1.215 local terms energy: -109.627597 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -616.344273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.344273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.411877 (E_RNA) where: Base-Base interactions energy: -447.394 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.001 local terms energy: -169.016973 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -50.468 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: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -569.485253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.485253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.079241 (E_RNA) where: Base-Base interactions energy: -429.276 where: short stacking energy: -153.807 Base-Backbone interact. energy: -1.187 local terms energy: -140.616473 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -39.424 Dist. restrs. and SS energy: 1.594 (S_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: 173 Temperature: 1.000000 Total energy: -575.239214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.239214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459541 (E_RNA) where: Base-Base interactions energy: -423.570 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.003 local terms energy: -152.206930 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -558.616616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.616616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776668 (E_RNA) where: Base-Base interactions energy: -427.845 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.713 local terms energy: -130.218905 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -39.286 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -542.789677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.423319 (E_RNA) where: Base-Base interactions energy: -399.570 where: short stacking energy: -147.300 Base-Backbone interact. energy: -1.305 local terms energy: -143.548313 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -544.946574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.946574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568079 (E_RNA) where: Base-Base interactions energy: -407.184 where: short stacking energy: -143.136 Base-Backbone interact. energy: 2.126 local terms energy: -140.510717 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -32.438 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -521.490507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.490507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.447486 (E_RNA) where: Base-Base interactions energy: -388.828 where: short stacking energy: -140.314 Base-Backbone interact. energy: 1.219 local terms energy: -135.838156 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -505.420255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.420255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.197731 (E_RNA) where: Base-Base interactions energy: -374.733 where: short stacking energy: -138.990 Base-Backbone interact. energy: 0.512 local terms energy: -131.977097 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -36.379 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -518.226545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.226545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.595064 (E_RNA) where: Base-Base interactions energy: -390.871 where: short stacking energy: -145.555 Base-Backbone interact. energy: 1.053 local terms energy: -129.777095 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -399.632766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.632766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.450228 (E_RNA) where: Base-Base interactions energy: -291.730 where: short stacking energy: -105.937 Base-Backbone interact. energy: -0.460 local terms energy: -114.260072 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 6.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -616.036645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.036645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.498681 (E_RNA) where: Base-Base interactions energy: -445.787 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.001 local terms energy: -170.710281 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -35.676 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -50.916 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -568.346174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.346174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497812 (E_RNA) where: Base-Base interactions energy: -415.557 where: short stacking energy: -149.796 Base-Backbone interact. energy: -1.368 local terms energy: -151.573470 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -40.259 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -583.173910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.173910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.848247 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -158.707 Base-Backbone interact. energy: -0.001 local terms energy: -164.329279 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -48.428 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: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -559.240685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.240685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.868009 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -154.462 Base-Backbone interact. energy: -0.663 local terms energy: -149.419988 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -42.190 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: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -547.114117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.114117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.714431 (E_RNA) where: Base-Base interactions energy: -400.219 where: short stacking energy: -143.834 Base-Backbone interact. energy: -0.432 local terms energy: -147.063370 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -39.571 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: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -528.668135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.668135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.452829 (E_RNA) where: Base-Base interactions energy: -390.801 where: short stacking energy: -138.249 Base-Backbone interact. energy: 0.301 local terms energy: -138.953448 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -38.753 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: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -532.993973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.993973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.721516 (E_RNA) where: Base-Base interactions energy: -402.874 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.797 local terms energy: -130.050335 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -37.322 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: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -514.896191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.896191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.791832 (E_RNA) where: Base-Base interactions energy: -381.567 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.055 local terms energy: -134.169695 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -37.127 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: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -517.502674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.502674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.207703 (E_RNA) where: Base-Base interactions energy: -389.138 where: short stacking energy: -138.942 Base-Backbone interact. energy: 1.937 local terms energy: -132.006968 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -37.695 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: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -422.869200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.869200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.041413 (E_RNA) where: Base-Base interactions energy: -326.215 where: short stacking energy: -121.276 Base-Backbone interact. energy: -0.878 local terms energy: -101.948767 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 6.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -611.226000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.226000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.427931 (E_RNA) where: Base-Base interactions energy: -444.480 where: short stacking energy: -168.477 Base-Backbone interact. energy: -0.122 local terms energy: -166.825128 where: bonds (distance) C4'-P energy: -34.096 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -601.585684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.585684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.736862 (E_RNA) where: Base-Base interactions energy: -438.927 where: short stacking energy: -165.626 Base-Backbone interact. energy: -0.003 local terms energy: -162.806673 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -564.299676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.299676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.020921 (E_RNA) where: Base-Base interactions energy: -415.361 where: short stacking energy: -143.618 Base-Backbone interact. energy: 0.610 local terms energy: -151.270130 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -549.018953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.018953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594527 (E_RNA) where: Base-Base interactions energy: -410.183 where: short stacking energy: -151.867 Base-Backbone interact. energy: 1.216 local terms energy: -140.627620 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -37.046 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -543.574292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651105 (E_RNA) where: Base-Base interactions energy: -405.083 where: short stacking energy: -152.139 Base-Backbone interact. energy: -0.306 local terms energy: -139.262394 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -40.345 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -533.495299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.495299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.244458 (E_RNA) where: Base-Base interactions energy: -402.224 where: short stacking energy: -142.467 Base-Backbone interact. energy: -0.679 local terms energy: -131.341702 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -525.614453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.614453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.906452 (E_RNA) where: Base-Base interactions energy: -399.066 where: short stacking energy: -143.444 Base-Backbone interact. energy: 0.577 local terms energy: -128.417588 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -42.957 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -522.064139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.255438 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -138.771 Base-Backbone interact. energy: -0.634 local terms energy: -128.777147 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -480.220981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.220981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.927136 (E_RNA) where: Base-Base interactions energy: -368.794 where: short stacking energy: -143.201 Base-Backbone interact. energy: -0.359 local terms energy: -116.774433 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -415.029297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.029297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.843600 (E_RNA) where: Base-Base interactions energy: -319.939 where: short stacking energy: -125.404 Base-Backbone interact. energy: 1.792 local terms energy: -106.696792 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 9.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -606.388668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.388668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.675984 (E_RNA) where: Base-Base interactions energy: -441.092 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.005 local terms energy: -165.578649 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -606.592583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.592583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026287 (E_RNA) where: Base-Base interactions energy: -449.734 where: short stacking energy: -172.202 Base-Backbone interact. energy: -0.580 local terms energy: -156.712610 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -560.911411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.930646 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -146.302 Base-Backbone interact. energy: -1.474 local terms energy: -155.051284 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -41.034 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: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -549.080782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.080782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.983684 (E_RNA) where: Base-Base interactions energy: -411.035 where: short stacking energy: -152.021 Base-Backbone interact. energy: -1.258 local terms energy: -138.691423 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -40.128 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: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -544.310381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.310381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.730554 (E_RNA) where: Base-Base interactions energy: -410.706 where: short stacking energy: -150.440 Base-Backbone interact. energy: 2.359 local terms energy: -136.382794 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -538.049816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.049816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.982028 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -150.962 Base-Backbone interact. energy: 0.454 local terms energy: -147.858765 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -40.367 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: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -524.840439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.840439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.753303 (E_RNA) where: Base-Base interactions energy: -374.504 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.761 local terms energy: -151.487658 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -504.841092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.841092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.395195 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -138.024 Base-Backbone interact. energy: -1.006 local terms energy: -128.723354 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 3.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -484.971758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.971758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.844989 (E_RNA) where: Base-Base interactions energy: -372.236 where: short stacking energy: -142.050 Base-Backbone interact. energy: -2.344 local terms energy: -114.265537 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -389.274863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.274863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.942752 (E_RNA) where: Base-Base interactions energy: -283.513 where: short stacking energy: -107.665 Base-Backbone interact. energy: 0.691 local terms energy: -114.120789 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 7.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -603.368578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.368578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.668660 (E_RNA) where: Base-Base interactions energy: -441.526 where: short stacking energy: -169.425 Base-Backbone interact. energy: -0.001 local terms energy: -162.141618 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -611.719983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.719983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.846494 (E_RNA) where: Base-Base interactions energy: -443.376 where: short stacking energy: -168.496 Base-Backbone interact. energy: -0.587 local terms energy: -167.883261 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -558.237141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.237141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.760261 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.112 local terms energy: -146.433137 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -42.567 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: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -553.684651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.684651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.857362 (E_RNA) where: Base-Base interactions energy: -405.885 where: short stacking energy: -152.318 Base-Backbone interact. energy: -1.296 local terms energy: -147.676539 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -40.159 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: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -549.613028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.613028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289281 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -153.745 Base-Backbone interact. energy: -1.592 local terms energy: -133.405267 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -39.675 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -516.342483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.342483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.398091 (E_RNA) where: Base-Base interactions energy: -385.523 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.086 local terms energy: -133.789126 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -540.280771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.280771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.455027 (E_RNA) where: Base-Base interactions energy: -406.206 where: short stacking energy: -146.744 Base-Backbone interact. energy: 3.402 local terms energy: -137.650435 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -508.295768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.295768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.569190 (E_RNA) where: Base-Base interactions energy: -386.366 where: short stacking energy: -135.156 Base-Backbone interact. energy: -1.276 local terms energy: -121.820583 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -483.853134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.853134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.998568 (E_RNA) where: Base-Base interactions energy: -366.517 where: short stacking energy: -130.740 Base-Backbone interact. energy: 3.874 local terms energy: -128.356215 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -35.427 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -413.631492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.631492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.942775 (E_RNA) where: Base-Base interactions energy: -312.561 where: short stacking energy: -115.640 Base-Backbone interact. energy: 2.480 local terms energy: -113.861714 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 10.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -609.292226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.292226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.425873 (E_RNA) where: Base-Base interactions energy: -438.439 where: short stacking energy: -167.040 Base-Backbone interact. energy: -0.000 local terms energy: -170.986677 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -600.362827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.362827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.549767 (E_RNA) where: Base-Base interactions energy: -447.214 where: short stacking energy: -170.115 Base-Backbone interact. energy: -0.000 local terms energy: -153.335324 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.953 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -568.654409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.955191 (E_RNA) where: Base-Base interactions energy: -411.694 where: short stacking energy: -153.108 Base-Backbone interact. energy: 0.863 local terms energy: -158.123719 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -42.772 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -561.829082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.829082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.138490 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.566 local terms energy: -138.227042 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -41.678 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: 178 Temperature: 1.100000 Total energy: -547.727644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.727644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.023681 (E_RNA) where: Base-Base interactions energy: -405.438 where: short stacking energy: -147.157 Base-Backbone interact. energy: -1.611 local terms energy: -140.974401 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -40.976 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: 178 Temperature: 1.150000 Total energy: -556.431517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.431517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.930307 (E_RNA) where: Base-Base interactions energy: -412.568 where: short stacking energy: -150.579 Base-Backbone interact. energy: -1.321 local terms energy: -143.041077 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -533.731891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.731891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.612776 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -144.058 Base-Backbone interact. energy: -0.276 local terms energy: -134.881329 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -38.712 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: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -505.364899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.364899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.626114 (E_RNA) where: Base-Base interactions energy: -380.019 where: short stacking energy: -138.731 Base-Backbone interact. energy: 2.712 local terms energy: -129.319719 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -38.626 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: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -449.416299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.416299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.367971 (E_RNA) where: Base-Base interactions energy: -345.785 where: short stacking energy: -134.094 Base-Backbone interact. energy: 9.463 local terms energy: -119.045800 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -32.456 Dist. restrs. and SS energy: 5.952 (S_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: 178 Temperature: 1.350000 Total energy: -473.823677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.823677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.307029 (E_RNA) where: Base-Base interactions energy: -356.908 where: short stacking energy: -131.039 Base-Backbone interact. energy: -0.858 local terms energy: -118.541163 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -611.335007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.335007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.587885 (E_RNA) where: Base-Base interactions energy: -446.593 where: short stacking energy: -169.897 Base-Backbone interact. energy: -0.122 local terms energy: -164.872933 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -597.686678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.686678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.894681 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.019 local terms energy: -158.263515 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -52.170 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: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -566.713205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170191 (E_RNA) where: Base-Base interactions energy: -425.149 where: short stacking energy: -159.021 Base-Backbone interact. energy: 1.161 local terms energy: -143.182108 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -42.830 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: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -561.440941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.440941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.101829 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -148.619 Base-Backbone interact. energy: -1.165 local terms energy: -146.527891 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -554.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.614248 (E_RNA) where: Base-Base interactions energy: -407.203 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.060 local terms energy: -147.351092 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -533.639005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.639005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.875585 (E_RNA) where: Base-Base interactions energy: -397.964 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.054 local terms energy: -136.857565 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -37.577 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -533.994698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.994698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.263538 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -141.957 Base-Backbone interact. energy: 1.779 local terms energy: -144.227509 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -514.400271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.400271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.816944 (E_RNA) where: Base-Base interactions energy: -374.098 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.923 local terms energy: -143.795883 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -447.856613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.856613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.276367 (E_RNA) where: Base-Base interactions energy: -356.734 where: short stacking energy: -120.588 Base-Backbone interact. energy: 1.902 local terms energy: -98.443567 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -27.313 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -462.896736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.896736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.215642 (E_RNA) where: Base-Base interactions energy: -350.551 where: short stacking energy: -119.541 Base-Backbone interact. energy: -0.450 local terms energy: -119.214704 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -616.153949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.153949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.571876 (E_RNA) where: Base-Base interactions energy: -444.773 where: short stacking energy: -167.127 Base-Backbone interact. energy: 0.109 local terms energy: -171.908530 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -599.479589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.479589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.552439 (E_RNA) where: Base-Base interactions energy: -437.768 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.212 local terms energy: -161.571997 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.962 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: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -561.759228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.759228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.863983 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -144.371 Base-Backbone interact. energy: -1.160 local terms energy: -147.924944 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -565.968687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.968687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.353598 (E_RNA) where: Base-Base interactions energy: -426.192 where: short stacking energy: -156.669 Base-Backbone interact. energy: 1.398 local terms energy: -141.560064 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -557.284040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881794 (E_RNA) where: Base-Base interactions energy: -408.739 where: short stacking energy: -143.210 Base-Backbone interact. energy: -0.915 local terms energy: -148.228657 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -536.259791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.259791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.574199 (E_RNA) where: Base-Base interactions energy: -397.912 where: short stacking energy: -137.376 Base-Backbone interact. energy: 1.480 local terms energy: -140.173852 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -38.352 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -516.957371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.957371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.890591 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -142.691 Base-Backbone interact. energy: -0.424 local terms energy: -141.401187 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -507.634382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.634382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.792684 (E_RNA) where: Base-Base interactions energy: -366.212 where: short stacking energy: -132.557 Base-Backbone interact. energy: -0.785 local terms energy: -143.795469 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -471.153432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.153432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.646787 (E_RNA) where: Base-Base interactions energy: -355.904 where: short stacking energy: -128.675 Base-Backbone interact. energy: -0.774 local terms energy: -117.968345 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -465.471350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.471350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.579742 (E_RNA) where: Base-Base interactions energy: -344.619 where: short stacking energy: -127.233 Base-Backbone interact. energy: -0.251 local terms energy: -125.710231 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -603.851709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.851709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.981094 (E_RNA) where: Base-Base interactions energy: -444.565 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.002 local terms energy: -159.414401 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -602.043271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.043271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.263229 (E_RNA) where: Base-Base interactions energy: -443.610 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.184 local terms energy: -158.468808 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -52.912 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -567.995956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.995956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.585574 (E_RNA) where: Base-Base interactions energy: -425.059 where: short stacking energy: -152.462 Base-Backbone interact. energy: 2.050 local terms energy: -145.576364 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -560.997747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.997747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.886172 (E_RNA) where: Base-Base interactions energy: -411.748 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.755 local terms energy: -149.383282 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -40.471 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: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -549.760427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.760427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.277381 (E_RNA) where: Base-Base interactions energy: -409.133 where: short stacking energy: -145.725 Base-Backbone interact. energy: -0.964 local terms energy: -140.180207 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -548.200096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.263887 (E_RNA) where: Base-Base interactions energy: -412.266 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.607 local terms energy: -136.391503 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -515.649205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.649205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.889164 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -135.601 Base-Backbone interact. energy: -0.306 local terms energy: -153.131790 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 6.240 (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: 181 Temperature: 1.250000 Total energy: -512.408107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.408107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.187150 (E_RNA) where: Base-Base interactions energy: -396.566 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.206 local terms energy: -118.414980 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -482.868375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.868375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.949442 (E_RNA) where: Base-Base interactions energy: -361.752 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.865 local terms energy: -125.332105 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 5.081 (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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -440.969713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.969713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.141493 (E_RNA) where: Base-Base interactions energy: -332.185 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.747 local terms energy: -113.209476 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -29.826 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -616.783922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.783922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.813013 (E_RNA) where: Base-Base interactions energy: -447.865 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.001 local terms energy: -168.947662 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -605.707650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.707650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.788739 (E_RNA) where: Base-Base interactions energy: -442.128 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.009 local terms energy: -163.651848 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -559.386302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.386302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464414 (E_RNA) where: Base-Base interactions energy: -410.973 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.043 local terms energy: -150.448947 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -566.953490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.953490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.688502 (E_RNA) where: Base-Base interactions energy: -421.417 where: short stacking energy: -157.000 Base-Backbone interact. energy: 0.684 local terms energy: -146.954905 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -39.686 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: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -550.336868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.336868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.708154 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.178 local terms energy: -141.162346 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -555.372501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.372501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.901853 (E_RNA) where: Base-Base interactions energy: -410.912 where: short stacking energy: -151.062 Base-Backbone interact. energy: -1.059 local terms energy: -143.931584 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -512.722271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.722271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.168465 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -133.990 Base-Backbone interact. energy: -2.016 local terms energy: -134.578333 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 1.446 (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: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -505.701303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.701303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.850393 (E_RNA) where: Base-Base interactions energy: -381.467 where: short stacking energy: -139.522 Base-Backbone interact. energy: -0.361 local terms energy: -124.022863 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -35.919 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -494.538082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.538082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.562114 (E_RNA) where: Base-Base interactions energy: -363.349 where: short stacking energy: -140.079 Base-Backbone interact. energy: 1.133 local terms energy: -133.352905 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -447.849847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.849847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.268944 (E_RNA) where: Base-Base interactions energy: -335.051 where: short stacking energy: -132.179 Base-Backbone interact. energy: -0.115 local terms energy: -118.102006 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -30.636 Dist. restrs. and SS energy: 5.419 (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: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -609.850049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.850049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.005653 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.000 local terms energy: -166.549862 where: bonds (distance) C4'-P energy: -30.732 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.421 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -606.425621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.425621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.513765 (E_RNA) where: Base-Base interactions energy: -438.771 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.001 local terms energy: -167.742490 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -32.625 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -570.104794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.104794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.358005 (E_RNA) where: Base-Base interactions energy: -421.938 where: short stacking energy: -151.207 Base-Backbone interact. energy: -2.674 local terms energy: -146.745859 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -41.238 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -554.077641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.528181 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -148.682 Base-Backbone interact. energy: 0.149 local terms energy: -156.407553 where: bonds (distance) C4'-P energy: -31.456 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -42.205 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -548.607419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.607419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662373 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.352 local terms energy: -138.354502 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -543.450016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.450016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.267022 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -147.191 Base-Backbone interact. energy: -0.702 local terms energy: -145.611335 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -40.864 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: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -523.336459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.336459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.400655 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -146.779 Base-Backbone interact. energy: 2.413 local terms energy: -127.004070 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -513.574251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.574251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.124701 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -141.049 Base-Backbone interact. energy: 1.720 local terms energy: -129.176999 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -496.909891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.909891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.264542 (E_RNA) where: Base-Base interactions energy: -368.933 where: short stacking energy: -141.043 Base-Backbone interact. energy: -0.088 local terms energy: -129.243765 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -37.257 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: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -475.177260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.177260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.473095 (E_RNA) where: Base-Base interactions energy: -364.493 where: short stacking energy: -133.847 Base-Backbone interact. energy: -0.250 local terms energy: -112.730493 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -34.275 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -613.277901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.277901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.454975 (E_RNA) where: Base-Base interactions energy: -447.052 where: short stacking energy: -170.713 Base-Backbone interact. energy: -0.000 local terms energy: -166.403075 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -593.847739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.847739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.178611 (E_RNA) where: Base-Base interactions energy: -427.864 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.001 local terms energy: -166.314061 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -51.157 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -566.721431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.721431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.944610 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -148.812 Base-Backbone interact. energy: 0.199 local terms energy: -150.587499 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -39.819 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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -549.291350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.291350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.368776 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -152.243 Base-Backbone interact. energy: -1.013 local terms energy: -144.856897 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -39.580 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: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -558.916528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.671527 (E_RNA) where: Base-Base interactions energy: -409.566 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.826 local terms energy: -150.279259 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -43.170 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -530.822422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.822422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.912145 (E_RNA) where: Base-Base interactions energy: -386.674 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.390 local terms energy: -144.848499 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -41.381 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: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -513.488272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.488272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.051872 (E_RNA) where: Base-Base interactions energy: -394.409 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.851 local terms energy: -120.791701 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 2.564 (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: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -520.124928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.124928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.229248 (E_RNA) where: Base-Base interactions energy: -394.580 where: short stacking energy: -149.736 Base-Backbone interact. energy: 3.029 local terms energy: -129.678450 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -484.100963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.100963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.914843 (E_RNA) where: Base-Base interactions energy: -356.541 where: short stacking energy: -132.727 Base-Backbone interact. energy: 0.150 local terms energy: -133.524690 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -496.211179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.211179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.967585 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -139.928 Base-Backbone interact. energy: -0.992 local terms energy: -124.272438 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -605.763937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.763937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.192805 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -171.427 Base-Backbone interact. energy: -0.003 local terms energy: -165.488892 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -51.557 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: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -603.815723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.815723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053879 (E_RNA) where: Base-Base interactions energy: -432.720 where: short stacking energy: -162.759 Base-Backbone interact. energy: -0.009 local terms energy: -171.325246 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -33.430 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -563.449894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.669256 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.802 local terms energy: -149.030927 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -43.995 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: 4, replica: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -553.058323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.058323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.082599 (E_RNA) where: Base-Base interactions energy: -409.242 where: short stacking energy: -156.704 Base-Backbone interact. energy: -1.458 local terms energy: -143.381970 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -42.500 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: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -555.399228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.399228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691077 (E_RNA) where: Base-Base interactions energy: -412.544 where: short stacking energy: -149.659 Base-Backbone interact. energy: -0.267 local terms energy: -142.880944 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -529.167749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.167749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.394200 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -145.131 Base-Backbone interact. energy: -0.662 local terms energy: -129.123148 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -546.968039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.968039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.717204 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.849 local terms energy: -137.126578 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -40.984 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -524.452497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.452497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.128057 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -147.714 Base-Backbone interact. energy: 0.091 local terms energy: -126.547568 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 2.676 (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: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -472.189724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.189724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.650240 (E_RNA) where: Base-Base interactions energy: -352.603 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.843 local terms energy: -122.204477 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -486.329749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.329749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.266863 (E_RNA) where: Base-Base interactions energy: -370.428 where: short stacking energy: -132.548 Base-Backbone interact. energy: -0.103 local terms energy: -120.736106 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -31.849 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: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -608.206587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.206587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.302101 (E_RNA) where: Base-Base interactions energy: -445.573 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.001 local terms energy: -162.728579 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -602.139920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.139920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.247359 (E_RNA) where: Base-Base interactions energy: -441.340 where: short stacking energy: -163.456 Base-Backbone interact. energy: -0.001 local terms energy: -160.906968 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -570.719934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.719934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.038759 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -155.273 Base-Backbone interact. energy: -1.132 local terms energy: -141.881590 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -549.821536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.821536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.325656 (E_RNA) where: Base-Base interactions energy: -417.844 where: short stacking energy: -151.018 Base-Backbone interact. energy: -1.749 local terms energy: -131.732965 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -521.336876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.336876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.620524 (E_RNA) where: Base-Base interactions energy: -387.339 where: short stacking energy: -141.182 Base-Backbone interact. energy: 1.383 local terms energy: -136.664807 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -38.096 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: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -545.924189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.924189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.937956 (E_RNA) where: Base-Base interactions energy: -410.211 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.595 local terms energy: -136.131991 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -42.917 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -539.607061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.607061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.997125 (E_RNA) where: Base-Base interactions energy: -402.335 where: short stacking energy: -143.581 Base-Backbone interact. energy: 0.764 local terms energy: -138.426335 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -511.632236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.632236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.465753 (E_RNA) where: Base-Base interactions energy: -397.113 where: short stacking energy: -144.584 Base-Backbone interact. energy: -1.697 local terms energy: -113.655357 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -42.474 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -490.465958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.465958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.357611 (E_RNA) where: Base-Base interactions energy: -362.837 where: short stacking energy: -131.470 Base-Backbone interact. energy: 2.176 local terms energy: -134.696926 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -36.235 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -464.418347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.418347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.568232 (E_RNA) where: Base-Base interactions energy: -347.975 where: short stacking energy: -129.272 Base-Backbone interact. energy: -0.710 local terms energy: -121.190986 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -26.526 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -607.655245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.655245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.896575 (E_RNA) where: Base-Base interactions energy: -448.746 where: short stacking energy: -168.896 Base-Backbone interact. energy: -0.002 local terms energy: -159.148640 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -51.972 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: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -591.825276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.959791 (E_RNA) where: Base-Base interactions energy: -433.164 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.014 local terms energy: -158.782200 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -50.294 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: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -567.858462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.858462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.988667 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -152.328 Base-Backbone interact. energy: 1.947 local terms energy: -147.333805 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -551.056896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.056896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860013 (E_RNA) where: Base-Base interactions energy: -407.124 where: short stacking energy: -147.833 Base-Backbone interact. energy: -2.426 local terms energy: -142.309541 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -40.636 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: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -524.858448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.858448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.479521 (E_RNA) where: Base-Base interactions energy: -391.181 where: short stacking energy: -141.174 Base-Backbone interact. energy: 1.261 local terms energy: -135.559762 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -547.848227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.848227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.703059 (E_RNA) where: Base-Base interactions energy: -393.728 where: short stacking energy: -150.414 Base-Backbone interact. energy: -0.632 local terms energy: -154.343601 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -523.332814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.332814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.360512 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -142.851 Base-Backbone interact. energy: -0.543 local terms energy: -137.407932 where: bonds (distance) C4'-P energy: -26.286 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -527.590235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.590235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.451407 (E_RNA) where: Base-Base interactions energy: -391.736 where: short stacking energy: -139.558 Base-Backbone interact. energy: -0.223 local terms energy: -136.492438 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -495.337502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.337502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.220499 (E_RNA) where: Base-Base interactions energy: -367.873 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.377 local terms energy: -128.970956 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -38.129 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -455.487263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.487263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.548936 (E_RNA) where: Base-Base interactions energy: -348.071 where: short stacking energy: -129.628 Base-Backbone interact. energy: 2.323 local terms energy: -114.348254 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -34.368 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -603.024688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.024688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.420544 (E_RNA) where: Base-Base interactions energy: -439.667 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.003 local terms energy: -163.957783 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -606.669197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.669197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.124824 (E_RNA) where: Base-Base interactions energy: -442.465 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.000 local terms energy: -164.660019 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -568.714906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.714906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.114582 (E_RNA) where: Base-Base interactions energy: -426.923 where: short stacking energy: -154.166 Base-Backbone interact. energy: -0.284 local terms energy: -141.907105 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -42.455 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: 188 Temperature: 1.050000 Total energy: -549.000555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.426340 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -154.014 Base-Backbone interact. energy: -0.772 local terms energy: -136.931458 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -41.764 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -534.063511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.063511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.405134 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.048 local terms energy: -129.913604 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -43.262 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: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -516.739778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.739778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.428133 (E_RNA) where: Base-Base interactions energy: -393.411 where: short stacking energy: -140.432 Base-Backbone interact. energy: -0.692 local terms energy: -125.324788 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -521.101497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.101497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.908605 (E_RNA) where: Base-Base interactions energy: -398.602 where: short stacking energy: -141.942 Base-Backbone interact. energy: 0.194 local terms energy: -123.500554 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -40.415 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: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -508.557018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.557018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.766196 (E_RNA) where: Base-Base interactions energy: -380.852 where: short stacking energy: -137.790 Base-Backbone interact. energy: -1.595 local terms energy: -130.319864 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -514.832252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.832252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.873519 (E_RNA) where: Base-Base interactions energy: -380.256 where: short stacking energy: -137.425 Base-Backbone interact. energy: 0.774 local terms energy: -136.392228 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -42.974 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: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -480.547648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.547648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.677557 (E_RNA) where: Base-Base interactions energy: -362.107 where: short stacking energy: -125.588 Base-Backbone interact. energy: -0.685 local terms energy: -120.885287 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -601.859847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.859847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.130479 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.010 local terms energy: -161.174408 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -601.912888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.912888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.952440 (E_RNA) where: Base-Base interactions energy: -437.191 where: short stacking energy: -162.862 Base-Backbone interact. energy: 0.177 local terms energy: -164.938172 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -566.343625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.343625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.523676 (E_RNA) where: Base-Base interactions energy: -423.533 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.168 local terms energy: -142.823187 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -565.579754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.579754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.167108 (E_RNA) where: Base-Base interactions energy: -412.270 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.464 local terms energy: -153.433121 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -547.295163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.295163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.851558 (E_RNA) where: Base-Base interactions energy: -404.071 where: short stacking energy: -147.664 Base-Backbone interact. energy: 0.118 local terms energy: -143.898566 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -517.436946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.436946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.292416 (E_RNA) where: Base-Base interactions energy: -393.914 where: short stacking energy: -137.793 Base-Backbone interact. energy: 2.237 local terms energy: -126.615071 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -540.396544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.396544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.306098 (E_RNA) where: Base-Base interactions energy: -403.771 where: short stacking energy: -147.503 Base-Backbone interact. energy: -1.229 local terms energy: -136.305784 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -39.811 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: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -508.045001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.045001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.638937 (E_RNA) where: Base-Base interactions energy: -380.190 where: short stacking energy: -141.203 Base-Backbone interact. energy: -0.997 local terms energy: -134.451688 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -37.142 Dist. restrs. and SS energy: 7.594 (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: 189 Temperature: 1.300000 Total energy: -503.307833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.307833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.112750 (E_RNA) where: Base-Base interactions energy: -378.310 where: short stacking energy: -134.412 Base-Backbone interact. energy: 1.849 local terms energy: -131.651837 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -482.169708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.169708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.617024 (E_RNA) where: Base-Base interactions energy: -350.486 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.058 local terms energy: -136.519144 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -33.874 Dist. restrs. and SS energy: 4.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -613.073292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.073292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.360598 (E_RNA) where: Base-Base interactions energy: -443.700 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.404 local terms energy: -169.257073 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -50.761 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -603.751252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.751252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.889330 (E_RNA) where: Base-Base interactions energy: -446.455 where: short stacking energy: -170.321 Base-Backbone interact. energy: -0.041 local terms energy: -157.393258 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -551.703259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.703259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.670235 (E_RNA) where: Base-Base interactions energy: -409.506 where: short stacking energy: -151.965 Base-Backbone interact. energy: 2.660 local terms energy: -145.823899 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -41.768 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: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -555.526256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098618 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.403 local terms energy: -142.305225 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -41.400 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: 5, replica: 2 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -536.263657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.263657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.430010 (E_RNA) where: Base-Base interactions energy: -402.069 where: short stacking energy: -139.289 Base-Backbone interact. energy: -0.772 local terms energy: -133.588421 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -543.557182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.557182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.783643 (E_RNA) where: Base-Base interactions energy: -408.900 where: short stacking energy: -146.102 Base-Backbone interact. energy: 3.426 local terms energy: -138.309047 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -537.233574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.233574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.663226 (E_RNA) where: Base-Base interactions energy: -407.695 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.648 local terms energy: -129.320224 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -532.046677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.046677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.921992 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -151.346 Base-Backbone interact. energy: 2.834 local terms energy: -137.322889 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -25.562 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -39.185 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: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -505.085931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.085931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.875299 (E_RNA) where: Base-Base interactions energy: -378.737 where: short stacking energy: -132.052 Base-Backbone interact. energy: 1.059 local terms energy: -134.196820 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -478.180035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.180035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.525376 (E_RNA) where: Base-Base interactions energy: -362.029 where: short stacking energy: -132.088 Base-Backbone interact. energy: -0.725 local terms energy: -118.771139 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -33.082 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: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -606.512903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.512903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.636809 (E_RNA) where: Base-Base interactions energy: -441.969 where: short stacking energy: -166.639 Base-Backbone interact. energy: -0.000 local terms energy: -164.667966 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -51.087 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -599.768374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.768374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.868309 (E_RNA) where: Base-Base interactions energy: -441.779 where: short stacking energy: -167.907 Base-Backbone interact. energy: -0.001 local terms energy: -158.306232 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -548.353205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.353205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.816349 (E_RNA) where: Base-Base interactions energy: -400.309 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.559 local terms energy: -147.947606 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -42.386 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -567.864540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.864540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.143174 (E_RNA) where: Base-Base interactions energy: -420.222 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.576 local terms energy: -148.344317 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -40.373 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: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -535.554590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.554590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.948125 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -147.622 Base-Backbone interact. energy: 3.078 local terms energy: -131.352916 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -38.326 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: 191 Temperature: 1.150000 Total energy: -528.887037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.887037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.811463 (E_RNA) where: Base-Base interactions energy: -399.144 where: short stacking energy: -145.065 Base-Backbone interact. energy: -0.133 local terms energy: -131.534849 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -40.083 Dist. restrs. and SS energy: 1.924 (S_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: 191 Temperature: 1.200000 Total energy: -523.556928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.556928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.986029 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -137.853 Base-Backbone interact. energy: -1.030 local terms energy: -133.691215 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -40.013 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: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -532.660760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.660760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.743248 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -145.550 Base-Backbone interact. energy: -0.455 local terms energy: -133.545481 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -503.242832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.242832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.419157 (E_RNA) where: Base-Base interactions energy: -378.590 where: short stacking energy: -142.523 Base-Backbone interact. energy: -0.579 local terms energy: -125.249758 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -468.806313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.806313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.656426 (E_RNA) where: Base-Base interactions energy: -354.018 where: short stacking energy: -133.563 Base-Backbone interact. energy: -0.092 local terms energy: -121.546213 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -603.300877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.300877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.376989 (E_RNA) where: Base-Base interactions energy: -437.467 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.004 local terms energy: -165.905143 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -597.278292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.278292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.387657 (E_RNA) where: Base-Base interactions energy: -445.414 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.001 local terms energy: -151.972721 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -563.219015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.219015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.834591 (E_RNA) where: Base-Base interactions energy: -413.630 where: short stacking energy: -150.159 Base-Backbone interact. energy: -1.087 local terms energy: -149.117345 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -552.833536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.833536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.346218 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -152.192 Base-Backbone interact. energy: -1.234 local terms energy: -147.046869 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -40.392 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: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -550.018161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.018161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.674041 (E_RNA) where: Base-Base interactions energy: -399.579 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.448 local terms energy: -151.647545 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -30.839 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -40.899 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -536.178644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.178644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.419863 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -150.808 Base-Backbone interact. energy: 5.059 local terms energy: -139.578982 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -38.188 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: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -538.009479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.009479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.925175 (E_RNA) where: Base-Base interactions energy: -396.247 where: short stacking energy: -148.481 Base-Backbone interact. energy: 0.466 local terms energy: -143.144292 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -41.561 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: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -499.692796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.692796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.522891 (E_RNA) where: Base-Base interactions energy: -380.176 where: short stacking energy: -122.482 Base-Backbone interact. energy: 0.267 local terms energy: -124.613865 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 4.830 (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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -492.454535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.454535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.357686 (E_RNA) where: Base-Base interactions energy: -379.557 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.128 local terms energy: -114.672697 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -480.789662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.789662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.633441 (E_RNA) where: Base-Base interactions energy: -356.954 where: short stacking energy: -125.937 Base-Backbone interact. energy: 2.410 local terms energy: -128.089795 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -34.686 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: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -611.055573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.055573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.275679 (E_RNA) where: Base-Base interactions energy: -443.761 where: short stacking energy: -165.335 Base-Backbone interact. energy: -0.000 local terms energy: -167.513747 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -50.184 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -600.023193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.023193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154851 (E_RNA) where: Base-Base interactions energy: -443.627 where: short stacking energy: -167.812 Base-Backbone interact. energy: -0.041 local terms energy: -157.068869 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -557.133319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.133319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734150 (E_RNA) where: Base-Base interactions energy: -407.151 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.728 local terms energy: -149.855242 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -40.087 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -549.435337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.435337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.879032 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -150.958 Base-Backbone interact. energy: -1.380 local terms energy: -137.242765 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -43.351 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: 193 Temperature: 1.100000 Total energy: -559.994497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.994497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.386501 (E_RNA) where: Base-Base interactions energy: -416.687 where: short stacking energy: -150.013 Base-Backbone interact. energy: 0.593 local terms energy: -144.292898 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -545.279249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.279249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.804659 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.834 local terms energy: -137.731168 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -38.342 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: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -538.749389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.749389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.889591 (E_RNA) where: Base-Base interactions energy: -392.769 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.568 local terms energy: -147.552496 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -494.977669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.977669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.218759 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -143.398 Base-Backbone interact. energy: 1.590 local terms energy: -122.491274 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -37.090 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: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -509.387122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.387122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.380544 (E_RNA) where: Base-Base interactions energy: -376.674 where: short stacking energy: -146.172 Base-Backbone interact. energy: 1.715 local terms energy: -136.421263 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 1.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -485.665924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.665924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.151597 (E_RNA) where: Base-Base interactions energy: -360.989 where: short stacking energy: -130.701 Base-Backbone interact. energy: -0.144 local terms energy: -126.018683 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 1.486 (S_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: 194 Temperature: 0.900000 Total energy: -607.539966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.539966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.981535 (E_RNA) where: Base-Base interactions energy: -441.646 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.002 local terms energy: -166.421557 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -27.801 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -603.947135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.947135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.308960 (E_RNA) where: Base-Base interactions energy: -441.816 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.001 local terms energy: -162.491234 where: bonds (distance) C4'-P energy: -31.673 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -553.699515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.459603 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -150.217 Base-Backbone interact. energy: 0.066 local terms energy: -146.618495 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -556.961127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.961127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.352621 (E_RNA) where: Base-Base interactions energy: -408.014 where: short stacking energy: -148.406 Base-Backbone interact. energy: 0.905 local terms energy: -150.243359 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -43.472 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: 194 Temperature: 1.100000 Total energy: -539.119664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.119664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.127735 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -145.839 Base-Backbone interact. energy: -0.306 local terms energy: -137.228497 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -39.498 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: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -544.014226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.014226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.937558 (E_RNA) where: Base-Base interactions energy: -391.249 where: short stacking energy: -142.879 Base-Backbone interact. energy: 1.125 local terms energy: -154.813862 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -42.548 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -526.708581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.708581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.045913 (E_RNA) where: Base-Base interactions energy: -395.076 where: short stacking energy: -148.725 Base-Backbone interact. energy: 2.941 local terms energy: -135.910577 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -38.156 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -521.305315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.305315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.910471 (E_RNA) where: Base-Base interactions energy: -379.224 where: short stacking energy: -130.905 Base-Backbone interact. energy: -0.335 local terms energy: -142.351695 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -29.333 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -494.621421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.621421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.519016 (E_RNA) where: Base-Base interactions energy: -358.816 where: short stacking energy: -140.228 Base-Backbone interact. energy: 0.311 local terms energy: -140.013878 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -447.039313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.039313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.630069 (E_RNA) where: Base-Base interactions energy: -351.418 where: short stacking energy: -124.068 Base-Backbone interact. energy: 4.387 local terms energy: -104.599173 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -31.579 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -606.732370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.732370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.003550 (E_RNA) where: Base-Base interactions energy: -452.408 where: short stacking energy: -167.308 Base-Backbone interact. energy: -0.001 local terms energy: -154.594040 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -601.250416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.723511 (E_RNA) where: Base-Base interactions energy: -441.083 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.002 local terms energy: -160.638533 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.847 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: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -558.317363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.317363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.003637 (E_RNA) where: Base-Base interactions energy: -414.972 where: short stacking energy: -150.436 Base-Backbone interact. energy: 0.704 local terms energy: -146.735906 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -39.525 Dist. restrs. and SS energy: 2.686 (S_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: 195 Temperature: 1.050000 Total energy: -547.736790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.736790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.448361 (E_RNA) where: Base-Base interactions energy: -410.476 where: short stacking energy: -147.362 Base-Backbone interact. energy: -1.060 local terms energy: -136.912655 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -543.270885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.270885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.956964 (E_RNA) where: Base-Base interactions energy: -392.837 where: short stacking energy: -138.258 Base-Backbone interact. energy: -1.207 local terms energy: -149.913506 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -524.509510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.509510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.419391 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -148.074 Base-Backbone interact. energy: 0.122 local terms energy: -130.480445 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -37.728 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -535.160778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.160778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.721038 (E_RNA) where: Base-Base interactions energy: -390.339 where: short stacking energy: -141.485 Base-Backbone interact. energy: -0.061 local terms energy: -145.321145 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -42.501 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -496.424795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.424795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.582502 (E_RNA) where: Base-Base interactions energy: -380.144 where: short stacking energy: -140.358 Base-Backbone interact. energy: -0.644 local terms energy: -117.794635 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -513.120103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.120103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.994922 (E_RNA) where: Base-Base interactions energy: -384.144 where: short stacking energy: -136.995 Base-Backbone interact. energy: 1.326 local terms energy: -136.037747 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -37.725 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -466.238790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.238790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.991405 (E_RNA) where: Base-Base interactions energy: -350.655 where: short stacking energy: -120.503 Base-Backbone interact. energy: -0.286 local terms energy: -118.050400 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -36.474 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -606.156404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.156404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.455473 (E_RNA) where: Base-Base interactions energy: -446.134 where: short stacking energy: -173.370 Base-Backbone interact. energy: -0.001 local terms energy: -160.321356 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -592.883868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.883868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.994518 (E_RNA) where: Base-Base interactions energy: -431.856 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.000 local terms energy: -161.138607 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -48.802 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: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -567.218166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.218166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.575155 (E_RNA) where: Base-Base interactions energy: -419.862 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.175 local terms energy: -148.787014 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -560.855341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.855341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.466533 (E_RNA) where: Base-Base interactions energy: -404.468 where: short stacking energy: -141.706 Base-Backbone interact. energy: -0.503 local terms energy: -156.495745 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -37.946 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: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -539.058715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.058715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.767303 (E_RNA) where: Base-Base interactions energy: -398.755 where: short stacking energy: -147.615 Base-Backbone interact. energy: -1.198 local terms energy: -139.814026 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -39.798 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -545.526542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.526542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.002913 (E_RNA) where: Base-Base interactions energy: -396.989 where: short stacking energy: -150.551 Base-Backbone interact. energy: -1.394 local terms energy: -150.620349 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -502.208827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.208827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.133983 (E_RNA) where: Base-Base interactions energy: -386.171 where: short stacking energy: -143.335 Base-Backbone interact. energy: 3.363 local terms energy: -121.326149 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -513.002158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.002158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.635394 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -137.171 Base-Backbone interact. energy: -1.574 local terms energy: -132.884953 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -37.723 Dist. restrs. and SS energy: 3.633 (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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -457.302469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.302469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.333814 (E_RNA) where: Base-Base interactions energy: -345.637 where: short stacking energy: -135.000 Base-Backbone interact. energy: -1.177 local terms energy: -117.519869 where: bonds (distance) C4'-P energy: -12.598 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -31.430 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -485.906084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.906084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.004110 (E_RNA) where: Base-Base interactions energy: -360.913 where: short stacking energy: -132.615 Base-Backbone interact. energy: -0.230 local terms energy: -131.860540 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -613.115375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.115375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.442367 (E_RNA) where: Base-Base interactions energy: -449.685 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.000 local terms energy: -163.757014 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.172 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: 197 Temperature: 0.950000 Total energy: -598.188093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.188093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.681807 (E_RNA) where: Base-Base interactions energy: -443.974 where: short stacking energy: -164.698 Base-Backbone interact. energy: -0.001 local terms energy: -154.707407 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -560.156152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.156152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.537927 (E_RNA) where: Base-Base interactions energy: -409.752 where: short stacking energy: -151.518 Base-Backbone interact. energy: 0.622 local terms energy: -152.408140 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -562.327542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.327542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.587747 (E_RNA) where: Base-Base interactions energy: -428.075 where: short stacking energy: -157.633 Base-Backbone interact. energy: 0.162 local terms energy: -134.674768 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -38.845 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -557.075520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.075520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.680329 (E_RNA) where: Base-Base interactions energy: -417.357 where: short stacking energy: -154.688 Base-Backbone interact. energy: 0.278 local terms energy: -140.601282 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -524.873594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.873594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.154762 (E_RNA) where: Base-Base interactions energy: -390.905 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.380 local terms energy: -134.869739 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -529.843605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.843605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.597410 (E_RNA) where: Base-Base interactions energy: -386.508 where: short stacking energy: -140.470 Base-Backbone interact. energy: -0.210 local terms energy: -143.880146 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -42.347 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: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -517.095144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.095144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.019149 (E_RNA) where: Base-Base interactions energy: -374.609 where: short stacking energy: -141.071 Base-Backbone interact. energy: 1.139 local terms energy: -145.548832 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -467.347466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.347466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917583 (E_RNA) where: Base-Base interactions energy: -349.287 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.008 local terms energy: -124.063689 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -470.972352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.972352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.043592 (E_RNA) where: Base-Base interactions energy: -345.059 where: short stacking energy: -124.458 Base-Backbone interact. energy: -0.603 local terms energy: -129.381535 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -35.622 Dist. restrs. and SS energy: 4.071 (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: 7 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -604.609698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.609698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.652475 (E_RNA) where: Base-Base interactions energy: -450.112 where: short stacking energy: -169.035 Base-Backbone interact. energy: -0.042 local terms energy: -154.498708 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -598.845390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.845390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.118999 (E_RNA) where: Base-Base interactions energy: -439.780 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.123 local terms energy: -159.215693 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -563.317297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.317297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.407484 (E_RNA) where: Base-Base interactions energy: -410.771 where: short stacking energy: -149.303 Base-Backbone interact. energy: -0.757 local terms energy: -153.879901 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -552.625181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.625181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560805 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -148.493 Base-Backbone interact. energy: 0.123 local terms energy: -152.900607 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -38.574 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: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -542.734111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.734111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.346097 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -147.306 Base-Backbone interact. energy: 0.785 local terms energy: -142.303179 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -536.579136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.579136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.751243 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -141.878 Base-Backbone interact. energy: 0.432 local terms energy: -140.442988 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -39.203 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: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -512.077443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.077443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.295799 (E_RNA) where: Base-Base interactions energy: -379.848 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.655 local terms energy: -133.792551 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -41.348 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: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -519.893641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.893641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.296479 (E_RNA) where: Base-Base interactions energy: -386.808 where: short stacking energy: -138.155 Base-Backbone interact. energy: -0.173 local terms energy: -133.315206 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -501.822268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.822268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.183789 (E_RNA) where: Base-Base interactions energy: -383.825 where: short stacking energy: -145.996 Base-Backbone interact. energy: -1.141 local terms energy: -121.423561 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -452.423260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.423260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.988410 (E_RNA) where: Base-Base interactions energy: -335.150 where: short stacking energy: -123.029 Base-Backbone interact. energy: 1.216 local terms energy: -121.054128 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -33.515 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: 1, replica: 7 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -608.339198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.339198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.453661 (E_RNA) where: Base-Base interactions energy: -442.195 where: short stacking energy: -167.232 Base-Backbone interact. energy: -0.000 local terms energy: -166.470049 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -599.554178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.684842 (E_RNA) where: Base-Base interactions energy: -440.886 where: short stacking energy: -165.059 Base-Backbone interact. energy: -0.034 local terms energy: -158.765220 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -570.639797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.168469 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -147.595 Base-Backbone interact. energy: 1.665 local terms energy: -157.158219 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -553.024345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.024345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.264767 (E_RNA) where: Base-Base interactions energy: -418.417 where: short stacking energy: -147.672 Base-Backbone interact. energy: 3.401 local terms energy: -138.248995 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -551.586980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.586980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.198738 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -152.912 Base-Backbone interact. energy: -2.369 local terms energy: -144.425300 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -526.647352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.647352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.613446 (E_RNA) where: Base-Base interactions energy: -389.637 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.574 local terms energy: -137.402653 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -36.641 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: 7, replica: 1 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -539.551657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.551657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.955555 (E_RNA) where: Base-Base interactions energy: -398.439 where: short stacking energy: -138.456 Base-Backbone interact. energy: -0.883 local terms energy: -140.632878 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -505.413311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.413311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.241138 (E_RNA) where: Base-Base interactions energy: -376.414 where: short stacking energy: -132.243 Base-Backbone interact. energy: -0.422 local terms energy: -133.660648 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.255 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -508.737593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.737593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.063892 (E_RNA) where: Base-Base interactions energy: -388.482 where: short stacking energy: -144.758 Base-Backbone interact. energy: 0.217 local terms energy: -124.798521 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -441.272193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.272193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.317009 (E_RNA) where: Base-Base interactions energy: -333.223 where: short stacking energy: -125.935 Base-Backbone interact. energy: 1.090 local terms energy: -117.184111 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 8.045 (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: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -609.096830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.096830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.330140 (E_RNA) where: Base-Base interactions energy: -442.882 where: short stacking energy: -173.130 Base-Backbone interact. energy: -0.001 local terms energy: -166.447137 where: bonds (distance) C4'-P energy: -26.216 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -598.912256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.912256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.064603 (E_RNA) where: Base-Base interactions energy: -440.604 where: short stacking energy: -168.231 Base-Backbone interact. energy: 1.321 local terms energy: -159.781313 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -563.038963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.038963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.512871 (E_RNA) where: Base-Base interactions energy: -421.720 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.418 local terms energy: -141.374262 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -551.831274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.831274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.311889 (E_RNA) where: Base-Base interactions energy: -409.063 where: short stacking energy: -150.771 Base-Backbone interact. energy: -1.854 local terms energy: -142.394780 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -39.770 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: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -538.849055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.849055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.473960 (E_RNA) where: Base-Base interactions energy: -393.318 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.098 local terms energy: -146.058105 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -37.394 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -546.496551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.496551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.927660 (E_RNA) where: Base-Base interactions energy: -409.932 where: short stacking energy: -146.327 Base-Backbone interact. energy: 0.356 local terms energy: -138.351978 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 1.431 (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: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -528.242462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.242462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.803808 (E_RNA) where: Base-Base interactions energy: -399.739 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.242 local terms energy: -129.717709 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -510.733666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.733666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.774508 (E_RNA) where: Base-Base interactions energy: -377.949 where: short stacking energy: -136.509 Base-Backbone interact. energy: 1.271 local terms energy: -135.096625 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -27.418 tors. eta vs tors. theta energy: -40.703 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -511.382052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.382052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.460840 (E_RNA) where: Base-Base interactions energy: -382.933 where: short stacking energy: -137.003 Base-Backbone interact. energy: -0.992 local terms energy: -129.536086 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -38.969 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: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -482.599027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.599027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.447688 (E_RNA) where: Base-Base interactions energy: -358.863 where: short stacking energy: -123.701 Base-Backbone interact. energy: 0.017 local terms energy: -127.601769 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -611.909443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.909443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.041660 (E_RNA) where: Base-Base interactions energy: -448.031 where: short stacking energy: -171.661 Base-Backbone interact. energy: -0.166 local terms energy: -164.471334 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -571.692971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.692971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.188530 (E_RNA) where: Base-Base interactions energy: -429.690 where: short stacking energy: -160.529 Base-Backbone interact. energy: 0.072 local terms energy: -142.570119 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -39.609 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -598.122511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.122511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.424496 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.001 local terms energy: -163.161289 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -552.798426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.798426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.230529 (E_RNA) where: Base-Base interactions energy: -401.083 where: short stacking energy: -149.624 Base-Backbone interact. energy: 0.691 local terms energy: -152.838263 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -549.323346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.323346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956074 (E_RNA) where: Base-Base interactions energy: -400.278 where: short stacking energy: -144.106 Base-Backbone interact. energy: -0.805 local terms energy: -150.872939 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -549.261828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.594271 (E_RNA) where: Base-Base interactions energy: -401.808 where: short stacking energy: -141.532 Base-Backbone interact. energy: 0.494 local terms energy: -148.280691 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -38.968 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -534.938868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.938868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.682420 (E_RNA) where: Base-Base interactions energy: -399.777 where: short stacking energy: -147.981 Base-Backbone interact. energy: 0.118 local terms energy: -136.023682 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -523.569036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.569036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.671705 (E_RNA) where: Base-Base interactions energy: -394.270 where: short stacking energy: -141.888 Base-Backbone interact. energy: 2.693 local terms energy: -133.094725 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -509.024475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.024475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.291656 (E_RNA) where: Base-Base interactions energy: -377.768 where: short stacking energy: -136.518 Base-Backbone interact. energy: 1.701 local terms energy: -135.224283 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -458.487983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.487983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.959695 (E_RNA) where: Base-Base interactions energy: -337.300 where: short stacking energy: -123.239 Base-Backbone interact. energy: 5.055 local terms energy: -128.714245 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 2.472 (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: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -606.026299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.026299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.138647 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.003 local terms energy: -166.834706 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -36.816 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -571.014087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.724178 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -150.219 Base-Backbone interact. energy: -0.507 local terms energy: -154.116996 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.983 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -560.689120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.689120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.490604 (E_RNA) where: Base-Base interactions energy: -421.317 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.876 local terms energy: -139.297623 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -37.392 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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -581.894588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.894588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.078614 (E_RNA) where: Base-Base interactions energy: -424.338 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.166 local terms energy: -157.574629 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -29.888 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -557.337280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.337280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.419814 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -152.105 Base-Backbone interact. energy: -0.640 local terms energy: -147.955441 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -527.556525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.556525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.545733 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -149.705 Base-Backbone interact. energy: 1.875 local terms energy: -128.827350 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 2.989 (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: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -542.720679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.720679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.002987 (E_RNA) where: Base-Base interactions energy: -408.885 where: short stacking energy: -147.466 Base-Backbone interact. energy: -1.887 local terms energy: -133.230703 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -515.502131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.502131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.049008 (E_RNA) where: Base-Base interactions energy: -379.408 where: short stacking energy: -139.358 Base-Backbone interact. energy: 1.832 local terms energy: -139.473755 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -41.207 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -504.307750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.307750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.819221 (E_RNA) where: Base-Base interactions energy: -385.674 where: short stacking energy: -136.428 Base-Backbone interact. energy: 1.342 local terms energy: -124.486689 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 4.511 (S_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: 202 Temperature: 1.350000 Total energy: -446.288586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.288586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.610812 (E_RNA) where: Base-Base interactions energy: -341.227 where: short stacking energy: -123.638 Base-Backbone interact. energy: -1.101 local terms energy: -108.282845 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 4.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -603.073859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.073859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.230063 (E_RNA) where: Base-Base interactions energy: -438.135 where: short stacking energy: -168.205 Base-Backbone interact. energy: -0.014 local terms energy: -166.402771 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -579.188097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.530384 (E_RNA) where: Base-Base interactions energy: -431.464 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.716 local terms energy: -147.604173 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -565.800868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.800868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.963594 (E_RNA) where: Base-Base interactions energy: -420.032 where: short stacking energy: -151.856 Base-Backbone interact. energy: -0.070 local terms energy: -146.861532 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -40.927 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: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -593.215732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.215732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.572292 (E_RNA) where: Base-Base interactions energy: -435.086 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.047 local terms energy: -158.439574 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -49.923 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: 203 Temperature: 1.100000 Total energy: -529.838013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.838013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.381039 (E_RNA) where: Base-Base interactions energy: -401.339 where: short stacking energy: -140.676 Base-Backbone interact. energy: 1.187 local terms energy: -130.228957 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -552.305961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.305961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.564504 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -157.072 Base-Backbone interact. energy: 0.078 local terms energy: -134.457169 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -539.791634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.791634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.266618 (E_RNA) where: Base-Base interactions energy: -397.648 where: short stacking energy: -137.391 Base-Backbone interact. energy: -0.210 local terms energy: -142.408698 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -521.832412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.832412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.646380 (E_RNA) where: Base-Base interactions energy: -387.226 where: short stacking energy: -145.213 Base-Backbone interact. energy: -1.578 local terms energy: -133.841713 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -39.952 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: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -513.245133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.245133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.864770 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -140.419 Base-Backbone interact. energy: -0.906 local terms energy: -125.264245 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -35.490 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: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -439.603578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.603578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.219999 (E_RNA) where: Base-Base interactions energy: -323.865 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.871 local terms energy: -116.483221 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -592.714301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.714301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.855136 (E_RNA) where: Base-Base interactions energy: -442.106 where: short stacking energy: -165.475 Base-Backbone interact. energy: -1.597 local terms energy: -149.152418 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -601.225537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.225537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.401097 (E_RNA) where: Base-Base interactions energy: -436.981 where: short stacking energy: -164.439 Base-Backbone interact. energy: -0.001 local terms energy: -164.906620 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -596.732696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.732696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.767504 (E_RNA) where: Base-Base interactions energy: -437.779 where: short stacking energy: -168.684 Base-Backbone interact. energy: -0.001 local terms energy: -158.987466 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -554.876250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.876250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.928740 (E_RNA) where: Base-Base interactions energy: -417.194 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.233 local terms energy: -138.501585 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -37.391 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: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -554.871832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.871832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.286058 (E_RNA) where: Base-Base interactions energy: -417.623 where: short stacking energy: -148.803 Base-Backbone interact. energy: 0.101 local terms energy: -137.763180 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -40.536 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: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -546.529735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.529735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.816200 (E_RNA) where: Base-Base interactions energy: -404.147 where: short stacking energy: -146.385 Base-Backbone interact. energy: -0.120 local terms energy: -142.549393 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -525.887822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.887822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.827860 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -145.434 Base-Backbone interact. energy: 1.603 local terms energy: -135.112880 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -516.818423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.818423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.116123 (E_RNA) where: Base-Base interactions energy: -382.598 where: short stacking energy: -136.878 Base-Backbone interact. energy: 0.909 local terms energy: -138.427383 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -41.935 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -500.450154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.450154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.773092 (E_RNA) where: Base-Base interactions energy: -363.972 where: short stacking energy: -127.012 Base-Backbone interact. energy: -1.368 local terms energy: -136.433416 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -34.221 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: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -444.920771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.920771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.019063 (E_RNA) where: Base-Base interactions energy: -326.042 where: short stacking energy: -115.322 Base-Backbone interact. energy: -0.411 local terms energy: -123.566557 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -583.835082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.835082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.000724 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -155.952 Base-Backbone interact. energy: 1.191 local terms energy: -152.696382 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -603.090370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.090370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.284479 (E_RNA) where: Base-Base interactions energy: -442.117 where: short stacking energy: -166.928 Base-Backbone interact. energy: -0.238 local terms energy: -160.929095 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -596.093698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.093698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.283455 (E_RNA) where: Base-Base interactions energy: -437.279 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.335 local terms energy: -158.668818 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -50.335 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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -554.090982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.090982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.534250 (E_RNA) where: Base-Base interactions energy: -410.516 where: short stacking energy: -152.871 Base-Backbone interact. energy: -1.145 local terms energy: -144.873275 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -40.167 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -550.628583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.628583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.987553 (E_RNA) where: Base-Base interactions energy: -410.568 where: short stacking energy: -151.424 Base-Backbone interact. energy: 0.235 local terms energy: -140.654769 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -531.932413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.932413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.485234 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.053 local terms energy: -138.222557 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -508.047848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.047848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.956295 (E_RNA) where: Base-Base interactions energy: -375.275 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.702 local terms energy: -133.979323 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -39.694 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -519.169653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.169653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951510 (E_RNA) where: Base-Base interactions energy: -382.228 where: short stacking energy: -136.469 Base-Backbone interact. energy: -0.536 local terms energy: -137.187854 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -497.327037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.327037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.332816 (E_RNA) where: Base-Base interactions energy: -368.861 where: short stacking energy: -139.019 Base-Backbone interact. energy: -0.714 local terms energy: -130.757768 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -40.536 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: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -430.494281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.494281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.478118 (E_RNA) where: Base-Base interactions energy: -315.915 where: short stacking energy: -102.888 Base-Backbone interact. energy: 3.360 local terms energy: -120.923580 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 2.984 (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: 206 Temperature: 0.900000 Total energy: -612.066614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.066614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.120626 (E_RNA) where: Base-Base interactions energy: -442.053 where: short stacking energy: -170.046 Base-Backbone interact. energy: -0.575 local terms energy: -169.492472 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -26.975 tors. eta vs tors. theta energy: -50.635 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -578.504502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.504502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162928 (E_RNA) where: Base-Base interactions energy: -426.852 where: short stacking energy: -157.579 Base-Backbone interact. energy: -1.817 local terms energy: -150.493943 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -39.514 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: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -591.073213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.073213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507201 (E_RNA) where: Base-Base interactions energy: -430.628 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.016 local terms energy: -161.258112 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -552.602353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.602353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.281331 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.005 local terms energy: -153.854706 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -545.204170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.204170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.428826 (E_RNA) where: Base-Base interactions energy: -404.840 where: short stacking energy: -147.356 Base-Backbone interact. energy: 2.470 local terms energy: -143.058993 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -41.573 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -547.129252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.129252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.686326 (E_RNA) where: Base-Base interactions energy: -409.884 where: short stacking energy: -144.686 Base-Backbone interact. energy: -1.713 local terms energy: -137.089512 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -522.507160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.507160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.951691 (E_RNA) where: Base-Base interactions energy: -392.158 where: short stacking energy: -143.152 Base-Backbone interact. energy: 0.266 local terms energy: -131.059518 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -507.751209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.751209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.921839 (E_RNA) where: Base-Base interactions energy: -367.976 where: short stacking energy: -136.444 Base-Backbone interact. energy: -0.819 local terms energy: -140.126875 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -512.327388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.327388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.567590 (E_RNA) where: Base-Base interactions energy: -381.230 where: short stacking energy: -144.010 Base-Backbone interact. energy: 5.498 local terms energy: -137.835358 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -37.868 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: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -449.329624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.329624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.896809 (E_RNA) where: Base-Base interactions energy: -338.170 where: short stacking energy: -123.756 Base-Backbone interact. energy: 2.388 local terms energy: -119.115061 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -32.569 Dist. restrs. and SS energy: 5.567 (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: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -605.674508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.674508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824007 (E_RNA) where: Base-Base interactions energy: -447.997 where: short stacking energy: -168.785 Base-Backbone interact. energy: -0.001 local terms energy: -157.826229 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -600.331039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.331039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.564457 (E_RNA) where: Base-Base interactions energy: -436.274 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.043 local terms energy: -164.616650 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -574.091126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.091126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.670422 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.195 local terms energy: -153.408740 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -568.519921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.515327 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -149.205 Base-Backbone interact. energy: 0.138 local terms energy: -155.132497 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -42.309 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -555.521193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.521193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.870778 (E_RNA) where: Base-Base interactions energy: -407.365 where: short stacking energy: -140.682 Base-Backbone interact. energy: -0.197 local terms energy: -148.308958 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -37.960 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: 207 Temperature: 1.150000 Total energy: -539.278703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.278703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.452690 (E_RNA) where: Base-Base interactions energy: -399.498 where: short stacking energy: -145.679 Base-Backbone interact. energy: -0.245 local terms energy: -140.709747 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -545.486011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.486011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.350474 (E_RNA) where: Base-Base interactions energy: -403.671 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.080 local terms energy: -142.598870 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -516.725535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.725535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.681724 (E_RNA) where: Base-Base interactions energy: -378.766 where: short stacking energy: -140.620 Base-Backbone interact. energy: 0.034 local terms energy: -139.949846 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -501.725376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.725376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.446529 (E_RNA) where: Base-Base interactions energy: -382.093 where: short stacking energy: -139.984 Base-Backbone interact. energy: 1.122 local terms energy: -123.474717 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -469.075094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.075094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.967283 (E_RNA) where: Base-Base interactions energy: -347.940 where: short stacking energy: -127.872 Base-Backbone interact. energy: -0.186 local terms energy: -131.841115 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 10.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -605.815878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.815878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.218752 (E_RNA) where: Base-Base interactions energy: -443.070 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.082 local terms energy: -163.066857 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -600.504718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.504718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.671280 (E_RNA) where: Base-Base interactions energy: -438.633 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.028 local terms energy: -162.009627 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -566.198554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.198554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.379805 (E_RNA) where: Base-Base interactions energy: -408.985 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.182 local terms energy: -158.213661 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -42.628 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: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -544.416030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.416030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.930866 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -145.326 Base-Backbone interact. energy: -1.792 local terms energy: -145.841557 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -40.914 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -549.040004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.040004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.478164 (E_RNA) where: Base-Base interactions energy: -406.374 where: short stacking energy: -151.154 Base-Backbone interact. energy: 0.418 local terms energy: -143.522555 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -534.778045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.778045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.499218 (E_RNA) where: Base-Base interactions energy: -398.905 where: short stacking energy: -142.476 Base-Backbone interact. energy: 1.521 local terms energy: -138.114780 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -530.987455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.987455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.398812 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.471 local terms energy: -133.011900 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -39.389 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -512.917586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.917586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.809029 (E_RNA) where: Base-Base interactions energy: -392.275 where: short stacking energy: -143.418 Base-Backbone interact. energy: 2.042 local terms energy: -123.575992 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -40.179 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: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -487.928063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.928063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.290125 (E_RNA) where: Base-Base interactions energy: -370.157 where: short stacking energy: -128.908 Base-Backbone interact. energy: 1.627 local terms energy: -121.760154 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -499.150834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.150834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.813458 (E_RNA) where: Base-Base interactions energy: -368.243 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.416 local terms energy: -132.154622 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -33.390 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: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -614.291534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.291534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.540336 (E_RNA) where: Base-Base interactions energy: -451.052 where: short stacking energy: -170.840 Base-Backbone interact. energy: -0.005 local terms energy: -163.483476 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -598.864145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.864145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.942065 (E_RNA) where: Base-Base interactions energy: -435.323 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.004 local terms energy: -163.615457 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -574.163076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.163076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.787866 (E_RNA) where: Base-Base interactions energy: -424.765 where: short stacking energy: -158.510 Base-Backbone interact. energy: -0.040 local terms energy: -150.067014 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -556.216663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.216663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.938553 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -149.588 Base-Backbone interact. energy: 1.609 local terms energy: -143.859592 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -40.564 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: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -554.922716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.922716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.390991 (E_RNA) where: Base-Base interactions energy: -418.601 where: short stacking energy: -152.710 Base-Backbone interact. energy: -1.033 local terms energy: -136.757019 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -546.755722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.755722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.643318 (E_RNA) where: Base-Base interactions energy: -408.450 where: short stacking energy: -146.720 Base-Backbone interact. energy: 0.805 local terms energy: -139.997677 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -38.615 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: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -516.444551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.444551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.460756 (E_RNA) where: Base-Base interactions energy: -372.262 where: short stacking energy: -135.031 Base-Backbone interact. energy: -0.345 local terms energy: -144.854130 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -39.097 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -510.338981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.338981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.365042 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -137.626 Base-Backbone interact. energy: -0.440 local terms energy: -129.409027 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 5.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -504.635123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.635123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.691674 (E_RNA) where: Base-Base interactions energy: -376.729 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.924 local terms energy: -132.038876 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 5.057 (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: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -454.959748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.959748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.159912 (E_RNA) where: Base-Base interactions energy: -340.416 where: short stacking energy: -125.681 Base-Backbone interact. energy: -1.239 local terms energy: -118.505192 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -610.409762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.409762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481840 (E_RNA) where: Base-Base interactions energy: -445.608 where: short stacking energy: -166.137 Base-Backbone interact. energy: -0.001 local terms energy: -164.873420 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -599.869733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.869733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.097669 (E_RNA) where: Base-Base interactions energy: -446.713 where: short stacking energy: -171.311 Base-Backbone interact. energy: -0.000 local terms energy: -153.384527 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -48.987 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: 210 Temperature: 1.000000 Total energy: -576.513338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.513338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.892251 (E_RNA) where: Base-Base interactions energy: -419.529 where: short stacking energy: -151.501 Base-Backbone interact. energy: -1.904 local terms energy: -155.458744 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -561.762855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.762855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.127816 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -155.098 Base-Backbone interact. energy: 0.286 local terms energy: -143.796741 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.854 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -544.275838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.275838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.437259 (E_RNA) where: Base-Base interactions energy: -413.026 where: short stacking energy: -151.225 Base-Backbone interact. energy: 0.761 local terms energy: -133.172560 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -40.657 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: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -541.377098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.377098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.071448 (E_RNA) where: Base-Base interactions energy: -398.454 where: short stacking energy: -146.343 Base-Backbone interact. energy: -0.268 local terms energy: -143.349391 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -513.178056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.178056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.997658 (E_RNA) where: Base-Base interactions energy: -389.142 where: short stacking energy: -135.123 Base-Backbone interact. energy: 2.125 local terms energy: -128.981402 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 2.820 (S_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: 210 Temperature: 1.250000 Total energy: -521.619596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.619596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.870377 (E_RNA) where: Base-Base interactions energy: -390.873 where: short stacking energy: -141.490 Base-Backbone interact. energy: -1.104 local terms energy: -130.893644 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -36.793 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: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -474.475082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.475082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.693722 (E_RNA) where: Base-Base interactions energy: -348.250 where: short stacking energy: -125.181 Base-Backbone interact. energy: 0.703 local terms energy: -132.147338 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -512.889873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.889873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.366873 (E_RNA) where: Base-Base interactions energy: -395.217 where: short stacking energy: -136.503 Base-Backbone interact. energy: -0.242 local terms energy: -120.907644 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -606.264224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.264224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506712 (E_RNA) where: Base-Base interactions energy: -444.232 where: short stacking energy: -171.801 Base-Backbone interact. energy: -0.001 local terms energy: -162.274486 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -603.686010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.686010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.046250 (E_RNA) where: Base-Base interactions energy: -441.954 where: short stacking energy: -171.116 Base-Backbone interact. energy: -0.011 local terms energy: -162.080942 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.318 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: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -565.204396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.204396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.701109 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -148.166 Base-Backbone interact. energy: -0.760 local terms energy: -140.706268 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -35.194 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -547.577896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.577896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.946587 (E_RNA) where: Base-Base interactions energy: -399.558 where: short stacking energy: -146.647 Base-Backbone interact. energy: 0.227 local terms energy: -149.615865 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -538.594311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.594311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.113424 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -148.342 Base-Backbone interact. energy: -0.726 local terms energy: -142.306247 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -538.007019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.007019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.983610 (E_RNA) where: Base-Base interactions energy: -387.447 where: short stacking energy: -145.106 Base-Backbone interact. energy: -2.911 local terms energy: -149.625177 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -40.865 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -497.980074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.980074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.369063 (E_RNA) where: Base-Base interactions energy: -385.208 where: short stacking energy: -135.341 Base-Backbone interact. energy: -1.325 local terms energy: -111.835892 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -10.408 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -36.464 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -527.359146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.359146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.587548 (E_RNA) where: Base-Base interactions energy: -392.770 where: short stacking energy: -144.229 Base-Backbone interact. energy: -1.210 local terms energy: -133.607133 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -472.369199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.369199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.423163 (E_RNA) where: Base-Base interactions energy: -345.526 where: short stacking energy: -123.015 Base-Backbone interact. energy: -0.285 local terms energy: -131.612422 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -497.801742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.801742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.179327 (E_RNA) where: Base-Base interactions energy: -364.435 where: short stacking energy: -145.788 Base-Backbone interact. energy: 1.035 local terms energy: -136.779275 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -612.354970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.354970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.879188 (E_RNA) where: Base-Base interactions energy: -441.752 where: short stacking energy: -166.126 Base-Backbone interact. energy: -0.000 local terms energy: -171.126883 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -600.547635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.547635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.751845 (E_RNA) where: Base-Base interactions energy: -437.956 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.042 local terms energy: -162.753351 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -559.826723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.826723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.025908 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -146.216 Base-Backbone interact. energy: 1.437 local terms energy: -146.627219 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -558.726088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.726088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126022 (E_RNA) where: Base-Base interactions energy: -418.143 where: short stacking energy: -152.525 Base-Backbone interact. energy: 0.162 local terms energy: -141.144939 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -42.867 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -549.411783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.411783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.068199 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -151.486 Base-Backbone interact. energy: 1.303 local terms energy: -136.303176 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -543.462864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.462864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.044864 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.239 local terms energy: -145.465129 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -41.118 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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -533.861170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.693862 (E_RNA) where: Base-Base interactions energy: -392.954 where: short stacking energy: -136.313 Base-Backbone interact. energy: 0.879 local terms energy: -144.618155 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 2.833 (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: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -509.651413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.651413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.731656 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -136.000 Base-Backbone interact. energy: -0.912 local terms energy: -130.283502 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 5.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -509.740832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.740832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.215131 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -141.918 Base-Backbone interact. energy: 0.120 local terms energy: -116.724678 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -39.285 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: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -468.162622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.162622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.206820 (E_RNA) where: Base-Base interactions energy: -351.282 where: short stacking energy: -129.863 Base-Backbone interact. energy: 0.293 local terms energy: -119.217886 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -37.773 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: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -612.567430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.567430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.791636 (E_RNA) where: Base-Base interactions energy: -449.082 where: short stacking energy: -170.847 Base-Backbone interact. energy: -0.001 local terms energy: -163.709007 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -52.081 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -602.078978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.078978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.234084 (E_RNA) where: Base-Base interactions energy: -437.890 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.003 local terms energy: -164.770826 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -565.604334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.604334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.204528 (E_RNA) where: Base-Base interactions energy: -412.428 where: short stacking energy: -145.919 Base-Backbone interact. energy: -0.771 local terms energy: -153.005998 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -556.259926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.259926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.638671 (E_RNA) where: Base-Base interactions energy: -415.942 where: short stacking energy: -151.446 Base-Backbone interact. energy: 3.048 local terms energy: -144.080367 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -544.319835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.319835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.712529 (E_RNA) where: Base-Base interactions energy: -404.135 where: short stacking energy: -147.237 Base-Backbone interact. energy: -1.572 local terms energy: -145.005160 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 6.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -542.752534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.752534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.266231 (E_RNA) where: Base-Base interactions energy: -408.990 where: short stacking energy: -146.361 Base-Backbone interact. energy: 0.643 local terms energy: -134.919279 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -530.059507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.059507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.440843 (E_RNA) where: Base-Base interactions energy: -393.838 where: short stacking energy: -150.302 Base-Backbone interact. energy: 0.365 local terms energy: -137.967181 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -505.749992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.749992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.669717 (E_RNA) where: Base-Base interactions energy: -376.913 where: short stacking energy: -135.691 Base-Backbone interact. energy: 1.567 local terms energy: -131.323737 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -37.772 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -514.009721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.009721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.212726 (E_RNA) where: Base-Base interactions energy: -382.676 where: short stacking energy: -140.875 Base-Backbone interact. energy: 0.135 local terms energy: -132.671583 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -38.504 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -484.204268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.204268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.293374 (E_RNA) where: Base-Base interactions energy: -356.349 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.979 local terms energy: -127.964850 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -608.651449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.651449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.754208 (E_RNA) where: Base-Base interactions energy: -444.613 where: short stacking energy: -166.489 Base-Backbone interact. energy: -0.167 local terms energy: -164.627570 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -593.296124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.296124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.397746 (E_RNA) where: Base-Base interactions energy: -431.854 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.000 local terms energy: -161.543386 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -562.345710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.345710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.477153 (E_RNA) where: Base-Base interactions energy: -417.709 where: short stacking energy: -152.286 Base-Backbone interact. energy: 0.362 local terms energy: -145.130786 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -559.772824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286538 (E_RNA) where: Base-Base interactions energy: -413.048 where: short stacking energy: -153.200 Base-Backbone interact. energy: -2.097 local terms energy: -146.141569 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -40.099 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -529.110493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.110493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.635902 (E_RNA) where: Base-Base interactions energy: -398.607 where: short stacking energy: -145.795 Base-Backbone interact. energy: 2.154 local terms energy: -134.183071 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -38.755 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -536.125028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.125028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.618373 (E_RNA) where: Base-Base interactions energy: -401.322 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.715 local terms energy: -135.580998 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -512.926983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.926983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.345870 (E_RNA) where: Base-Base interactions energy: -377.537 where: short stacking energy: -140.501 Base-Backbone interact. energy: 2.992 local terms energy: -139.800457 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -37.407 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: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -505.150123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.150123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.496703 (E_RNA) where: Base-Base interactions energy: -371.627 where: short stacking energy: -139.254 Base-Backbone interact. energy: 1.537 local terms energy: -138.406941 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 3.347 (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: 214 Temperature: 1.300000 Total energy: -509.996548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.996548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.368027 (E_RNA) where: Base-Base interactions energy: -379.169 where: short stacking energy: -139.676 Base-Backbone interact. energy: 0.640 local terms energy: -132.839850 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -39.224 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: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -486.964843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.964843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.380596 (E_RNA) where: Base-Base interactions energy: -362.402 where: short stacking energy: -136.588 Base-Backbone interact. energy: -0.234 local terms energy: -127.744747 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 3.416 (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: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -610.525727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.525727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.706522 (E_RNA) where: Base-Base interactions energy: -443.445 where: short stacking energy: -173.385 Base-Backbone interact. energy: -0.000 local terms energy: -167.261579 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -589.925837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.925837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.148214 (E_RNA) where: Base-Base interactions energy: -439.289 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.065 local terms energy: -150.794416 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -554.182670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.182670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.731998 (E_RNA) where: Base-Base interactions energy: -409.053 where: short stacking energy: -143.222 Base-Backbone interact. energy: -2.423 local terms energy: -143.255809 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -40.814 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: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -552.133476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.133476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673156 (E_RNA) where: Base-Base interactions energy: -416.155 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.899 local terms energy: -135.619633 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -38.926 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -553.451441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.451441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.894860 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.740 local terms energy: -145.346974 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -40.362 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: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -545.098170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.098170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618431 (E_RNA) where: Base-Base interactions energy: -410.878 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.807 local terms energy: -133.932719 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -39.972 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: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -530.751579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.751579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.360816 (E_RNA) where: Base-Base interactions energy: -394.617 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.268 local terms energy: -136.476044 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -506.957828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.957828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.655654 (E_RNA) where: Base-Base interactions energy: -372.018 where: short stacking energy: -137.431 Base-Backbone interact. energy: -2.061 local terms energy: -136.575767 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -494.734596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.734596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.621523 (E_RNA) where: Base-Base interactions energy: -373.503 where: short stacking energy: -133.009 Base-Backbone interact. energy: 0.246 local terms energy: -128.363819 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 6.887 (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: 215 Temperature: 1.350000 Total energy: -478.533240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.533240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.652489 (E_RNA) where: Base-Base interactions energy: -369.588 where: short stacking energy: -136.045 Base-Backbone interact. energy: 0.912 local terms energy: -111.975956 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -12.813 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -599.249004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.249004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.504639 (E_RNA) where: Base-Base interactions energy: -440.418 where: short stacking energy: -165.594 Base-Backbone interact. energy: -0.007 local terms energy: -159.078954 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -609.774309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.774309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.874509 (E_RNA) where: Base-Base interactions energy: -443.558 where: short stacking energy: -171.869 Base-Backbone interact. energy: -0.001 local terms energy: -166.315357 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -52.195 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: 1 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -563.401707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.401707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.666232 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -144.367 Base-Backbone interact. energy: -1.254 local terms energy: -149.388786 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -43.629 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: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -542.835431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.370857 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -148.823 Base-Backbone interact. energy: -0.874 local terms energy: -131.445180 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -35.704 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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -563.842282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.842282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.995200 (E_RNA) where: Base-Base interactions energy: -419.219 where: short stacking energy: -154.174 Base-Backbone interact. energy: -0.319 local terms energy: -145.456538 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -28.169 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -529.489836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.489836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.765876 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -139.464 Base-Backbone interact. energy: -0.316 local terms energy: -136.560796 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -491.594550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.594550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.604081 (E_RNA) where: Base-Base interactions energy: -376.167 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.202 local terms energy: -118.234737 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -30.877 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -518.795868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.795868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.439089 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -137.548 Base-Backbone interact. energy: -0.276 local terms energy: -138.030779 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -511.595271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.595271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.223301 (E_RNA) where: Base-Base interactions energy: -383.566 where: short stacking energy: -137.219 Base-Backbone interact. energy: 0.076 local terms energy: -130.733034 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -494.947876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.947876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.410148 (E_RNA) where: Base-Base interactions energy: -372.696 where: short stacking energy: -132.647 Base-Backbone interact. energy: -0.327 local terms energy: -124.387380 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -613.654216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.654216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.082841 (E_RNA) where: Base-Base interactions energy: -446.514 where: short stacking energy: -174.351 Base-Backbone interact. energy: -0.001 local terms energy: -168.094221 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.778 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -598.982272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.178140 (E_RNA) where: Base-Base interactions energy: -439.100 where: short stacking energy: -173.552 Base-Backbone interact. energy: -0.001 local terms energy: -160.077462 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -567.919481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439469 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -151.565 Base-Backbone interact. energy: 1.186 local terms energy: -158.259891 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -41.272 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -583.025091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.025091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.704115 (E_RNA) where: Base-Base interactions energy: -440.714 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.665 local terms energy: -142.325453 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -560.776234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.189359 (E_RNA) where: Base-Base interactions energy: -411.775 where: short stacking energy: -148.759 Base-Backbone interact. energy: -0.195 local terms energy: -149.219810 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -518.426593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.426593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.267956 (E_RNA) where: Base-Base interactions energy: -385.165 where: short stacking energy: -137.945 Base-Backbone interact. energy: -0.179 local terms energy: -135.923367 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -533.342559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.342559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.007415 (E_RNA) where: Base-Base interactions energy: -392.209 where: short stacking energy: -139.394 Base-Backbone interact. energy: 0.394 local terms energy: -142.192910 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -502.363481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.363481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.646926 (E_RNA) where: Base-Base interactions energy: -380.503 where: short stacking energy: -138.623 Base-Backbone interact. energy: -0.404 local terms energy: -123.739569 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -491.024749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.024749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.430209 (E_RNA) where: Base-Base interactions energy: -352.028 where: short stacking energy: -136.207 Base-Backbone interact. energy: -0.767 local terms energy: -141.635920 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 3.405 (S_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: 217 Temperature: 1.350000 Total energy: -494.511808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.511808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.089609 (E_RNA) where: Base-Base interactions energy: -367.850 where: short stacking energy: -129.370 Base-Backbone interact. energy: 0.023 local terms energy: -128.262485 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -37.223 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: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -618.476770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.476770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.604091 (E_RNA) where: Base-Base interactions energy: -450.125 where: short stacking energy: -176.708 Base-Backbone interact. energy: -0.003 local terms energy: -168.476483 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -599.871434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.871434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.166805 (E_RNA) where: Base-Base interactions energy: -440.563 where: short stacking energy: -165.617 Base-Backbone interact. energy: -0.005 local terms energy: -159.599267 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -51.462 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -570.714605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.714605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.165390 (E_RNA) where: Base-Base interactions energy: -424.107 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.572 local terms energy: -146.486060 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -38.342 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: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -569.111860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.111860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.341740 (E_RNA) where: Base-Base interactions energy: -412.226 where: short stacking energy: -155.847 Base-Backbone interact. energy: -0.170 local terms energy: -157.945031 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -34.852 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -39.597 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: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -538.172251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.172251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.473399 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -136.780 Base-Backbone interact. energy: -2.071 local terms energy: -134.259389 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -38.183 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: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -548.064609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.360870 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -146.667 Base-Backbone interact. energy: -1.377 local terms energy: -146.828120 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -39.484 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: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -500.913958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.913958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.953034 (E_RNA) where: Base-Base interactions energy: -377.681 where: short stacking energy: -136.061 Base-Backbone interact. energy: -0.280 local terms energy: -124.992454 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -33.119 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -500.341065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.341065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.729380 (E_RNA) where: Base-Base interactions energy: -379.090 where: short stacking energy: -143.225 Base-Backbone interact. energy: 1.150 local terms energy: -125.789314 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 3.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -519.640150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.640150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.328129 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -139.506 Base-Backbone interact. energy: 0.694 local terms energy: -138.510801 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -39.948 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: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -482.122560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.122560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.708814 (E_RNA) where: Base-Base interactions energy: -367.499 where: short stacking energy: -132.851 Base-Backbone interact. energy: 2.486 local terms energy: -117.695647 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -38.841 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: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -612.110388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.110388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.246226 (E_RNA) where: Base-Base interactions energy: -443.917 where: short stacking energy: -167.725 Base-Backbone interact. energy: -0.156 local terms energy: -168.173464 where: bonds (distance) C4'-P energy: -32.767 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -598.334882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.334882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.500297 (E_RNA) where: Base-Base interactions energy: -442.399 where: short stacking energy: -171.133 Base-Backbone interact. energy: -0.002 local terms energy: -156.285344 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -561.126115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.126115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.773733 (E_RNA) where: Base-Base interactions energy: -411.083 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.157 local terms energy: -150.533466 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -39.956 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: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -563.394318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.394318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.576903 (E_RNA) where: Base-Base interactions energy: -423.438 where: short stacking energy: -159.972 Base-Backbone interact. energy: -1.419 local terms energy: -138.719333 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -42.529 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: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -538.428095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.428095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.426188 (E_RNA) where: Base-Base interactions energy: -405.960 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.184 local terms energy: -133.281479 where: bonds (distance) C4'-P energy: -30.725 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -36.888 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: 6, replica: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -515.586592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.586592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.627718 (E_RNA) where: Base-Base interactions energy: -380.644 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.578 local terms energy: -136.405794 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 2.041 (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: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -529.390543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.390543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.140133 (E_RNA) where: Base-Base interactions energy: -391.062 where: short stacking energy: -145.205 Base-Backbone interact. energy: 1.013 local terms energy: -140.091713 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -38.744 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: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -521.533696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.533696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.039157 (E_RNA) where: Base-Base interactions energy: -396.548 where: short stacking energy: -140.468 Base-Backbone interact. energy: 0.280 local terms energy: -126.771295 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -482.717674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.717674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.455454 (E_RNA) where: Base-Base interactions energy: -365.507 where: short stacking energy: -139.151 Base-Backbone interact. energy: -0.313 local terms energy: -118.635578 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -477.515984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.515984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.235569 (E_RNA) where: Base-Base interactions energy: -361.635 where: short stacking energy: -129.172 Base-Backbone interact. energy: -0.591 local terms energy: -119.009742 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 3.720 (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: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -601.572190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.572190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.840142 (E_RNA) where: Base-Base interactions energy: -436.701 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.001 local terms energy: -165.137912 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -51.329 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -604.052636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.052636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.169273 (E_RNA) where: Base-Base interactions energy: -438.172 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.010 local terms energy: -165.988105 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -51.325 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: 220 Temperature: 1.000000 Total energy: -562.184388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308634 (E_RNA) where: Base-Base interactions energy: -415.326 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.912 local terms energy: -147.070503 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -42.110 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -546.704456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.704456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.774698 (E_RNA) where: Base-Base interactions energy: -404.353 where: short stacking energy: -151.478 Base-Backbone interact. energy: 0.136 local terms energy: -143.558032 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -39.049 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -550.228940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.228940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.694540 (E_RNA) where: Base-Base interactions energy: -419.969 where: short stacking energy: -150.691 Base-Backbone interact. energy: -0.069 local terms energy: -130.656560 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -37.211 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -521.665680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.665680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.402988 (E_RNA) where: Base-Base interactions energy: -390.503 where: short stacking energy: -144.447 Base-Backbone interact. energy: 0.920 local terms energy: -132.819555 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -37.080 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -510.420477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.420477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.268542 (E_RNA) where: Base-Base interactions energy: -378.745 where: short stacking energy: -137.194 Base-Backbone interact. energy: 0.957 local terms energy: -133.480397 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -39.661 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -523.391911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.391911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.819443 (E_RNA) where: Base-Base interactions energy: -387.680 where: short stacking energy: -145.290 Base-Backbone interact. energy: 2.216 local terms energy: -139.355458 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -503.566707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.566707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.408262 (E_RNA) where: Base-Base interactions energy: -367.488 where: short stacking energy: -136.099 Base-Backbone interact. energy: 0.704 local terms energy: -138.624459 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -42.251 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -496.742948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.742948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.838194 (E_RNA) where: Base-Base interactions energy: -373.745 where: short stacking energy: -126.404 Base-Backbone interact. energy: -0.829 local terms energy: -123.264541 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -41.135 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: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -604.948691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.948691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.960479 (E_RNA) where: Base-Base interactions energy: -444.215 where: short stacking energy: -165.648 Base-Backbone interact. energy: -0.001 local terms energy: -160.744284 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -601.202233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.202233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.301285 (E_RNA) where: Base-Base interactions energy: -442.350 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.001 local terms energy: -158.950820 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -564.779988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.779988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.261513 (E_RNA) where: Base-Base interactions energy: -416.780 where: short stacking energy: -151.162 Base-Backbone interact. energy: -0.603 local terms energy: -147.878381 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -554.315296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.315296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.814200 (E_RNA) where: Base-Base interactions energy: -408.035 where: short stacking energy: -147.637 Base-Backbone interact. energy: -1.432 local terms energy: -149.347254 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -541.729299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.729299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273234 (E_RNA) where: Base-Base interactions energy: -408.106 where: short stacking energy: -148.404 Base-Backbone interact. energy: -0.011 local terms energy: -135.156316 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -532.202623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.202623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.004315 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.916 local terms energy: -135.501267 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -41.227 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: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -511.884747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.884747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.687550 (E_RNA) where: Base-Base interactions energy: -381.474 where: short stacking energy: -142.864 Base-Backbone interact. energy: -1.426 local terms energy: -135.330764 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -503.642912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.642912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.253798 (E_RNA) where: Base-Base interactions energy: -379.546 where: short stacking energy: -130.343 Base-Backbone interact. energy: 0.495 local terms energy: -126.202796 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -39.399 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: 221 Temperature: 1.300000 Total energy: -496.860085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.860085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.598587 (E_RNA) where: Base-Base interactions energy: -375.758 where: short stacking energy: -133.554 Base-Backbone interact. energy: 1.350 local terms energy: -123.190646 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -495.472928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.472928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.403135 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -132.260 Base-Backbone interact. energy: -1.256 local terms energy: -122.621050 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -35.391 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: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -605.680630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.680630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.106681 (E_RNA) where: Base-Base interactions energy: -444.625 where: short stacking energy: -170.094 Base-Backbone interact. energy: -0.001 local terms energy: -162.147583 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -607.028009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.028009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.185059 (E_RNA) where: Base-Base interactions energy: -440.483 where: short stacking energy: -168.600 Base-Backbone interact. energy: -0.214 local terms energy: -166.487870 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -563.299538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.299538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901101 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -147.849 Base-Backbone interact. energy: 1.462 local terms energy: -153.529820 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -41.146 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: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -545.282082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.282082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.651154 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -143.675 Base-Backbone interact. energy: -0.977 local terms energy: -135.722313 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -549.216372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.216372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.565122 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.413 local terms energy: -140.369349 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -40.179 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -545.471836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.471836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.824822 (E_RNA) where: Base-Base interactions energy: -405.893 where: short stacking energy: -139.248 Base-Backbone interact. energy: 0.075 local terms energy: -140.007079 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -519.448220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.448220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.764798 (E_RNA) where: Base-Base interactions energy: -390.453 where: short stacking energy: -137.759 Base-Backbone interact. energy: -0.276 local terms energy: -130.394992 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -493.048410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.223295 (E_RNA) where: Base-Base interactions energy: -374.034 where: short stacking energy: -129.838 Base-Backbone interact. energy: -0.074 local terms energy: -121.114828 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -33.333 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: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -498.883463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.883463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.380233 (E_RNA) where: Base-Base interactions energy: -365.511 where: short stacking energy: -132.448 Base-Backbone interact. energy: -0.399 local terms energy: -136.469708 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -496.404017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.404017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.604666 (E_RNA) where: Base-Base interactions energy: -369.440 where: short stacking energy: -135.395 Base-Backbone interact. energy: -0.440 local terms energy: -132.724453 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 6.201 (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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -605.626793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.626793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.906753 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.156 local terms energy: -159.337899 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -607.524656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.524656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.593776 (E_RNA) where: Base-Base interactions energy: -444.018 where: short stacking energy: -167.419 Base-Backbone interact. energy: -0.001 local terms energy: -163.575610 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -567.210513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.210513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.171328 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -147.966 Base-Backbone interact. energy: -1.072 local terms energy: -151.416789 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -42.292 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: 4, replica: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -554.165373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.165373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617179 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -143.999 Base-Backbone interact. energy: 3.475 local terms energy: -154.334841 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -558.176007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.176007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.254911 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.611 local terms energy: -148.774288 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -39.894 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: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -537.813869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.813869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.402092 (E_RNA) where: Base-Base interactions energy: -400.593 where: short stacking energy: -144.468 Base-Backbone interact. energy: -1.014 local terms energy: -136.795105 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -529.117946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.117946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.527369 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -145.828 Base-Backbone interact. energy: -0.378 local terms energy: -134.479564 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -500.995985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.995985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.171693 (E_RNA) where: Base-Base interactions energy: -384.901 where: short stacking energy: -138.266 Base-Backbone interact. energy: -0.997 local terms energy: -116.273689 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -493.625595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.625595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.332714 (E_RNA) where: Base-Base interactions energy: -369.909 where: short stacking energy: -129.268 Base-Backbone interact. energy: 0.196 local terms energy: -125.619591 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -497.264962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.264962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.719633 (E_RNA) where: Base-Base interactions energy: -366.723 where: short stacking energy: -136.789 Base-Backbone interact. energy: -0.737 local terms energy: -131.258891 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -620.082619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.082619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.235351 (E_RNA) where: Base-Base interactions energy: -453.467 where: short stacking energy: -172.481 Base-Backbone interact. energy: -0.648 local terms energy: -167.566084 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -28.997 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -597.813003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.813003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.297081 (E_RNA) where: Base-Base interactions energy: -434.585 where: short stacking energy: -166.064 Base-Backbone interact. energy: -0.001 local terms energy: -163.711319 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -48.995 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: 1 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -566.590409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.663972 (E_RNA) where: Base-Base interactions energy: -415.692 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.381 local terms energy: -151.590161 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -21.644 tors. eta vs tors. theta energy: -40.295 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: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -549.417725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.417725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.973135 (E_RNA) where: Base-Base interactions energy: -397.710 where: short stacking energy: -143.937 Base-Backbone interact. energy: 0.974 local terms energy: -153.237279 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -32.388 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -39.711 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -552.046113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.046113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.737934 (E_RNA) where: Base-Base interactions energy: -416.914 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.528 local terms energy: -136.296411 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 1.692 (S_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: 224 Temperature: 1.150000 Total energy: -535.502539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.502539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.872005 (E_RNA) where: Base-Base interactions energy: -399.870 where: short stacking energy: -148.386 Base-Backbone interact. energy: 0.866 local terms energy: -136.868033 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -42.427 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -512.969753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.969753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.823276 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -145.029 Base-Backbone interact. energy: 0.477 local terms energy: -128.462989 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -510.379864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.379864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.318981 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -142.478 Base-Backbone interact. energy: -0.133 local terms energy: -131.645041 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 3.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -495.604987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.604987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.787616 (E_RNA) where: Base-Base interactions energy: -363.847 where: short stacking energy: -133.879 Base-Backbone interact. energy: 0.010 local terms energy: -133.950862 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -36.034 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -503.790100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.790100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.437646 (E_RNA) where: Base-Base interactions energy: -368.966 where: short stacking energy: -147.603 Base-Backbone interact. energy: 1.254 local terms energy: -138.725679 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -40.056 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: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -608.867632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.867632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.036374 (E_RNA) where: Base-Base interactions energy: -447.009 where: short stacking energy: -171.558 Base-Backbone interact. energy: -0.001 local terms energy: -164.452740 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -574.816148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.816148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.906266 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.395 local terms energy: -159.556922 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -43.004 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -598.866326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.048230 (E_RNA) where: Base-Base interactions energy: -441.180 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.000 local terms energy: -157.867947 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -560.412284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.412284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.611533 (E_RNA) where: Base-Base interactions energy: -407.866 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.635 local terms energy: -152.110857 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -538.600005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.600005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.330806 (E_RNA) where: Base-Base interactions energy: -403.956 where: short stacking energy: -146.239 Base-Backbone interact. energy: -0.265 local terms energy: -135.110197 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -38.935 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: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -540.147662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.147662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.646673 (E_RNA) where: Base-Base interactions energy: -394.651 where: short stacking energy: -145.585 Base-Backbone interact. energy: -0.240 local terms energy: -145.755939 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -42.532 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -515.222866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.222866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.371291 (E_RNA) where: Base-Base interactions energy: -389.205 where: short stacking energy: -142.738 Base-Backbone interact. energy: 10.149 local terms energy: -137.315046 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -526.583026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.583026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.242710 (E_RNA) where: Base-Base interactions energy: -389.268 where: short stacking energy: -140.637 Base-Backbone interact. energy: -1.423 local terms energy: -136.551081 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -37.038 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: 9, replica: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -504.914536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.914536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.067921 (E_RNA) where: Base-Base interactions energy: -369.288 where: short stacking energy: -130.652 Base-Backbone interact. energy: 0.208 local terms energy: -136.988055 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -491.783959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.783959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.928665 (E_RNA) where: Base-Base interactions energy: -373.094 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.731 local terms energy: -122.103765 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -606.773451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.773451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.840474 (E_RNA) where: Base-Base interactions energy: -437.196 where: short stacking energy: -166.291 Base-Backbone interact. energy: -0.043 local terms energy: -170.096360 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -580.416318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.416318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053421 (E_RNA) where: Base-Base interactions energy: -430.661 where: short stacking energy: -154.620 Base-Backbone interact. energy: 0.059 local terms energy: -151.451414 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -594.860432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.860432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.152824 (E_RNA) where: Base-Base interactions energy: -430.260 where: short stacking energy: -163.225 Base-Backbone interact. energy: -0.003 local terms energy: -164.889678 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -36.288 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -558.254617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.040525 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -153.131 Base-Backbone interact. energy: 0.001 local terms energy: -149.288064 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -39.788 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: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -553.004071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.004071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.277586 (E_RNA) where: Base-Base interactions energy: -405.945 where: short stacking energy: -145.326 Base-Backbone interact. energy: 0.317 local terms energy: -149.103766 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -39.930 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -529.023383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.023383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.500447 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -144.248 Base-Backbone interact. energy: -1.066 local terms energy: -138.438793 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -40.147 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -530.566398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.566398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.378166 (E_RNA) where: Base-Base interactions energy: -396.645 where: short stacking energy: -143.021 Base-Backbone interact. energy: 0.990 local terms energy: -139.723286 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -41.051 Dist. restrs. and SS energy: 4.812 (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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -529.894701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.894701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.030306 (E_RNA) where: Base-Base interactions energy: -402.322 where: short stacking energy: -142.268 Base-Backbone interact. energy: 0.543 local terms energy: -129.251419 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -506.798824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.798824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.750015 (E_RNA) where: Base-Base interactions energy: -375.558 where: short stacking energy: -135.570 Base-Backbone interact. energy: 0.616 local terms energy: -132.807999 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -35.776 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: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -490.301243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.301243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.381921 (E_RNA) where: Base-Base interactions energy: -364.061 where: short stacking energy: -131.737 Base-Backbone interact. energy: 2.710 local terms energy: -135.030244 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 6.081 (S_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: 227 Temperature: 0.900000 Total energy: -604.048560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.048560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.374868 (E_RNA) where: Base-Base interactions energy: -436.614 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.165 local terms energy: -167.994224 where: bonds (distance) C4'-P energy: -30.469 bonds (distance) P-C4' energy: -36.382 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -606.832333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.832333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.123466 (E_RNA) where: Base-Base interactions energy: -437.511 where: short stacking energy: -173.678 Base-Backbone interact. energy: -0.005 local terms energy: -169.607649 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -572.250368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.250368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.085731 (E_RNA) where: Base-Base interactions energy: -412.251 where: short stacking energy: -157.266 Base-Backbone interact. energy: 0.101 local terms energy: -160.936595 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -40.398 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: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -559.006110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.006110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.497049 (E_RNA) where: Base-Base interactions energy: -412.969 where: short stacking energy: -147.027 Base-Backbone interact. energy: 1.434 local terms energy: -148.416581 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -548.132616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.132616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.430510 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.636 local terms energy: -141.837528 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -42.516 Dist. restrs. and SS energy: 4.298 (S_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: -549.563665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.563665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.111839 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -144.006 Base-Backbone interact. energy: 0.341 local terms energy: -151.701529 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -42.609 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: 6 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -518.811025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.811025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.043993 (E_RNA) where: Base-Base interactions energy: -381.586 where: short stacking energy: -133.823 Base-Backbone interact. energy: 1.337 local terms energy: -139.795088 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -516.978492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.978492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.203915 (E_RNA) where: Base-Base interactions energy: -384.330 where: short stacking energy: -135.370 Base-Backbone interact. energy: 0.832 local terms energy: -133.706428 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -41.484 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: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -512.260970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.260970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.497411 (E_RNA) where: Base-Base interactions energy: -390.291 where: short stacking energy: -139.395 Base-Backbone interact. energy: 1.516 local terms energy: -124.723370 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -485.278247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.278247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.190639 (E_RNA) where: Base-Base interactions energy: -376.757 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.263 local terms energy: -109.743357 where: bonds (distance) C4'-P energy: -9.791 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -611.899416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.899416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.161884 (E_RNA) where: Base-Base interactions energy: -440.505 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.001 local terms energy: -171.655614 where: bonds (distance) C4'-P energy: -33.638 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -50.463 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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -601.967694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.967694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.113770 (E_RNA) where: Base-Base interactions energy: -440.643 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.239 local terms energy: -161.232310 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -563.108611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.108611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.218656 (E_RNA) where: Base-Base interactions energy: -426.900 where: short stacking energy: -158.947 Base-Backbone interact. energy: 3.151 local terms energy: -139.469615 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -558.475239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.733126 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -149.505 Base-Backbone interact. energy: 0.855 local terms energy: -147.253998 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -42.973 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: 5, replica: 3 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -549.381033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.381033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.651232 (E_RNA) where: Base-Base interactions energy: -404.202 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.525 local terms energy: -147.924236 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -537.368740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.368740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.050315 (E_RNA) where: Base-Base interactions energy: -392.027 where: short stacking energy: -136.800 Base-Backbone interact. energy: -2.595 local terms energy: -143.428871 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -40.813 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -539.742714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.193328 (E_RNA) where: Base-Base interactions energy: -403.486 where: short stacking energy: -148.281 Base-Backbone interact. energy: 1.604 local terms energy: -138.311192 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -38.382 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -522.430125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.430125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.685548 (E_RNA) where: Base-Base interactions energy: -394.797 where: short stacking energy: -142.386 Base-Backbone interact. energy: -0.745 local terms energy: -129.143100 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -497.729938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.729938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.358546 (E_RNA) where: Base-Base interactions energy: -369.629 where: short stacking energy: -134.155 Base-Backbone interact. energy: -0.724 local terms energy: -131.005490 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -39.591 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: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -505.598680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.598680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.486986 (E_RNA) where: Base-Base interactions energy: -382.124 where: short stacking energy: -142.922 Base-Backbone interact. energy: 1.392 local terms energy: -125.755038 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -40.420 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: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -606.472623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.472623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.634269 (E_RNA) where: Base-Base interactions energy: -441.470 where: short stacking energy: -168.380 Base-Backbone interact. energy: -0.003 local terms energy: -165.161598 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -51.279 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: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -602.434160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.434160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.654187 (E_RNA) where: Base-Base interactions energy: -442.847 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.008 local terms energy: -159.966088 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -568.687539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.687539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.145782 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -150.012 Base-Backbone interact. energy: -0.963 local terms energy: -148.628851 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -42.683 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: 229 Temperature: 1.050000 Total energy: -556.344752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.344752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.642509 (E_RNA) where: Base-Base interactions energy: -419.005 where: short stacking energy: -149.076 Base-Backbone interact. energy: 1.988 local terms energy: -139.626298 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -554.850211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.850211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.417562 (E_RNA) where: Base-Base interactions energy: -418.182 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.742 local terms energy: -136.493522 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -37.917 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: 2 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -531.324668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.324668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.892917 (E_RNA) where: Base-Base interactions energy: -399.391 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.604 local terms energy: -131.897855 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -525.041730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.041730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.454259 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -145.424 Base-Backbone interact. energy: -2.811 local terms energy: -143.747729 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -493.202060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.202060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.185815 (E_RNA) where: Base-Base interactions energy: -357.824 where: short stacking energy: -129.474 Base-Backbone interact. energy: 1.136 local terms energy: -140.496922 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -505.559685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.559685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.987994 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -135.293 Base-Backbone interact. energy: -0.384 local terms energy: -135.660265 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -497.083427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.083427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.868041 (E_RNA) where: Base-Base interactions energy: -374.911 where: short stacking energy: -137.306 Base-Backbone interact. energy: 2.693 local terms energy: -125.649919 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -35.688 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -607.498973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.498973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.839696 (E_RNA) where: Base-Base interactions energy: -439.918 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.002 local terms energy: -167.919819 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -601.161921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.161921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.319459 (E_RNA) where: Base-Base interactions energy: -430.674 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.001 local terms energy: -170.644948 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -562.285557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.285557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.999797 (E_RNA) where: Base-Base interactions energy: -417.724 where: short stacking energy: -155.800 Base-Backbone interact. energy: 1.458 local terms energy: -146.734589 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -41.966 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: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -555.253111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.253111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.017373 (E_RNA) where: Base-Base interactions energy: -402.725 where: short stacking energy: -151.542 Base-Backbone interact. energy: -0.150 local terms energy: -153.142701 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -42.363 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: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -553.713581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.713581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.075644 (E_RNA) where: Base-Base interactions energy: -418.042 where: short stacking energy: -152.576 Base-Backbone interact. energy: 2.662 local terms energy: -138.695261 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -533.652282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.652282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.010753 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -145.648 Base-Backbone interact. energy: -1.649 local terms energy: -138.895508 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -39.425 Dist. restrs. and SS energy: 3.358 (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: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -541.903164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.903164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.695319 (E_RNA) where: Base-Base interactions energy: -406.550 where: short stacking energy: -143.014 Base-Backbone interact. energy: -1.344 local terms energy: -134.801004 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -517.069942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.069942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.751183 (E_RNA) where: Base-Base interactions energy: -384.448 where: short stacking energy: -138.452 Base-Backbone interact. energy: -0.519 local terms energy: -136.863791 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -38.791 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -504.157929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.157929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.607575 (E_RNA) where: Base-Base interactions energy: -369.155 where: short stacking energy: -138.201 Base-Backbone interact. energy: 0.605 local terms energy: -139.057361 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -493.712834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.712834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.104869 (E_RNA) where: Base-Base interactions energy: -375.843 where: short stacking energy: -134.345 Base-Backbone interact. energy: -0.932 local terms energy: -122.330279 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -607.073109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.073109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.260416 (E_RNA) where: Base-Base interactions energy: -445.500 where: short stacking energy: -171.191 Base-Backbone interact. energy: -0.172 local terms energy: -161.588699 where: bonds (distance) C4'-P energy: -33.881 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -601.718959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.056751 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -167.445 Base-Backbone interact. energy: -0.004 local terms energy: -161.123009 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -558.354665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650689 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -152.257 Base-Backbone interact. energy: 0.741 local terms energy: -150.457844 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 2.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -562.792982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.792982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823072 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -149.374 Base-Backbone interact. energy: -0.105 local terms energy: -155.319422 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -559.176522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.582481 (E_RNA) where: Base-Base interactions energy: -418.814 where: short stacking energy: -148.426 Base-Backbone interact. energy: 6.254 local terms energy: -147.023348 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -41.062 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: 8 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -531.728666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.728666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.890225 (E_RNA) where: Base-Base interactions energy: -400.181 where: short stacking energy: -138.794 Base-Backbone interact. energy: -1.808 local terms energy: -130.900932 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -35.641 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: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -539.254563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.254563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.519266 (E_RNA) where: Base-Base interactions energy: -397.203 where: short stacking energy: -140.943 Base-Backbone interact. energy: -0.626 local terms energy: -141.690213 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -39.699 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: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -528.697392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.697392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.758737 (E_RNA) where: Base-Base interactions energy: -398.484 where: short stacking energy: -139.394 Base-Backbone interact. energy: 1.124 local terms energy: -132.399314 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -527.450475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.450475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.164305 (E_RNA) where: Base-Base interactions energy: -398.057 where: short stacking energy: -146.835 Base-Backbone interact. energy: 2.156 local terms energy: -132.263118 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -40.070 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: 10, replica: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -471.961147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.961147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.327944 (E_RNA) where: Base-Base interactions energy: -364.659 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.504 local terms energy: -108.164287 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -12.342 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -609.710179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.710179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.752334 (E_RNA) where: Base-Base interactions energy: -444.529 where: short stacking energy: -169.451 Base-Backbone interact. energy: -0.002 local terms energy: -165.221474 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -592.659122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.659122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795971 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.004 local terms energy: -154.107859 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -570.355527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.355527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.399705 (E_RNA) where: Base-Base interactions energy: -420.597 where: short stacking energy: -159.175 Base-Backbone interact. energy: 1.501 local terms energy: -151.303994 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -41.652 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: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -559.847969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.847969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.255045 (E_RNA) where: Base-Base interactions energy: -415.600 where: short stacking energy: -148.197 Base-Backbone interact. energy: 1.286 local terms energy: -146.972096 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -545.835902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.835902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780183 (E_RNA) where: Base-Base interactions energy: -403.849 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.446 local terms energy: -143.485389 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -41.096 Dist. restrs. and SS energy: 1.944 (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: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -534.897641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.897641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.636544 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -148.035 Base-Backbone interact. energy: 1.265 local terms energy: -135.399426 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -41.860 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -552.629567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.629567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.236210 (E_RNA) where: Base-Base interactions energy: -406.712 where: short stacking energy: -152.045 Base-Backbone interact. energy: 0.459 local terms energy: -147.064562 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -517.164473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.164473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.619614 (E_RNA) where: Base-Base interactions energy: -388.711 where: short stacking energy: -135.637 Base-Backbone interact. energy: -0.394 local terms energy: -128.514742 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -34.941 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: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -511.807786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.807786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.560604 (E_RNA) where: Base-Base interactions energy: -383.044 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.343 local terms energy: -129.174476 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -486.986782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.986782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.473535 (E_RNA) where: Base-Base interactions energy: -367.054 where: short stacking energy: -133.470 Base-Backbone interact. energy: 0.468 local terms energy: -120.887187 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -38.944 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: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -614.094502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.094502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.440791 (E_RNA) where: Base-Base interactions energy: -444.227 where: short stacking energy: -169.688 Base-Backbone interact. energy: -0.001 local terms energy: -170.213086 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -603.978849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.978849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.237290 (E_RNA) where: Base-Base interactions energy: -441.426 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.001 local terms energy: -162.810166 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -560.723513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.009868 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -151.718 Base-Backbone interact. energy: 0.228 local terms energy: -149.847296 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -40.336 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: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -560.077894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.077894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506778 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -148.530 Base-Backbone interact. energy: 2.394 local terms energy: -153.601867 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.555 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -556.698176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.698176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.250210 (E_RNA) where: Base-Base interactions energy: -412.025 where: short stacking energy: -150.337 Base-Backbone interact. energy: 0.805 local terms energy: -147.030155 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -41.338 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -543.004521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.004521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.330535 (E_RNA) where: Base-Base interactions energy: -396.371 where: short stacking energy: -140.915 Base-Backbone interact. energy: -0.352 local terms energy: -147.607324 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -529.662363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.662363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.638341 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -141.204 Base-Backbone interact. energy: 2.036 local terms energy: -137.849923 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -514.599139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.599139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.348899 (E_RNA) where: Base-Base interactions energy: -392.322 where: short stacking energy: -144.144 Base-Backbone interact. energy: -0.078 local terms energy: -123.356182 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -503.557394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.557394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.180293 (E_RNA) where: Base-Base interactions energy: -368.635 where: short stacking energy: -142.926 Base-Backbone interact. energy: -1.777 local terms energy: -138.767751 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -490.324811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.324811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.348035 (E_RNA) where: Base-Base interactions energy: -385.027 where: short stacking energy: -146.413 Base-Backbone interact. energy: 0.122 local terms energy: -110.442616 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -617.112339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.112339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.152857 (E_RNA) where: Base-Base interactions energy: -447.434 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.660 local terms energy: -169.058513 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -599.980945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.980945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.504736 (E_RNA) where: Base-Base interactions energy: -430.053 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.002 local terms energy: -170.614699 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -35.622 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -50.060 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -565.911161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.911161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656229 (E_RNA) where: Base-Base interactions energy: -422.821 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.097 local terms energy: -143.738336 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -43.488 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: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -551.411927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.411927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.088876 (E_RNA) where: Base-Base interactions energy: -407.546 where: short stacking energy: -151.149 Base-Backbone interact. energy: -1.753 local terms energy: -143.907847 where: bonds (distance) C4'-P energy: -27.839 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -40.627 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -543.261029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.261029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.584709 (E_RNA) where: Base-Base interactions energy: -409.119 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.978 local terms energy: -133.487717 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -41.329 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -522.906002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.906002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.191993 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -133.121 Base-Backbone interact. energy: -0.659 local terms energy: -136.297253 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -38.549 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: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -521.102914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.102914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.971384 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.484 local terms energy: -132.341694 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -517.023131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.023131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.914692 (E_RNA) where: Base-Base interactions energy: -394.509 where: short stacking energy: -141.687 Base-Backbone interact. energy: -0.260 local terms energy: -125.416563 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -517.165158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.165158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.468051 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -144.891 Base-Backbone interact. energy: -0.303 local terms energy: -130.244213 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -39.338 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: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -482.459830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.459830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.769785 (E_RNA) where: Base-Base interactions energy: -365.297 where: short stacking energy: -142.444 Base-Backbone interact. energy: 0.846 local terms energy: -126.318020 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 8.310 (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: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -608.201364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.201364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.240791 (E_RNA) where: Base-Base interactions energy: -450.000 where: short stacking energy: -170.774 Base-Backbone interact. energy: -0.048 local terms energy: -158.193207 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -604.020720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.020720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.239646 (E_RNA) where: Base-Base interactions energy: -437.213 where: short stacking energy: -165.746 Base-Backbone interact. energy: -0.001 local terms energy: -168.048609 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -562.487914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.487914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.027298 (E_RNA) where: Base-Base interactions energy: -425.136 where: short stacking energy: -153.290 Base-Backbone interact. energy: -0.372 local terms energy: -137.519677 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -38.856 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: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -556.492435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.492435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.215930 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -148.794 Base-Backbone interact. energy: 1.855 local terms energy: -145.874958 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -539.430183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.430183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.143114 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -142.707 Base-Backbone interact. energy: 1.585 local terms energy: -140.796538 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -39.444 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: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -532.002242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.002242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.850891 (E_RNA) where: Base-Base interactions energy: -399.547 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.203 local terms energy: -133.101518 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -537.288481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.288481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.296380 (E_RNA) where: Base-Base interactions energy: -400.903 where: short stacking energy: -145.825 Base-Backbone interact. energy: -0.987 local terms energy: -137.405578 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -39.728 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -522.586560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.586560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.592837 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.707 local terms energy: -134.536751 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -513.274379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.274379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.180948 (E_RNA) where: Base-Base interactions energy: -387.778 where: short stacking energy: -140.611 Base-Backbone interact. energy: 0.474 local terms energy: -126.876881 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -37.681 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -491.023502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.023502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.855030 (E_RNA) where: Base-Base interactions energy: -359.976 where: short stacking energy: -137.425 Base-Backbone interact. energy: -0.051 local terms energy: -135.828800 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -621.064885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.064885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.474992 (E_RNA) where: Base-Base interactions energy: -450.607 where: short stacking energy: -171.882 Base-Backbone interact. energy: -0.240 local terms energy: -170.693124 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -604.484634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.484634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.741330 (E_RNA) where: Base-Base interactions energy: -442.365 where: short stacking energy: -170.878 Base-Backbone interact. energy: -0.003 local terms energy: -162.373312 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -575.676289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.676289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.431193 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.885 local terms energy: -153.881441 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -42.831 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: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -552.752554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.752554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.658085 (E_RNA) where: Base-Base interactions energy: -409.044 where: short stacking energy: -146.182 Base-Backbone interact. energy: -0.080 local terms energy: -144.534406 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -39.106 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: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -537.385762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.385762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.667138 (E_RNA) where: Base-Base interactions energy: -395.199 where: short stacking energy: -144.787 Base-Backbone interact. energy: 2.219 local terms energy: -144.686740 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -533.239316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.875045 (E_RNA) where: Base-Base interactions energy: -386.832 where: short stacking energy: -140.223 Base-Backbone interact. energy: -0.530 local terms energy: -146.512847 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -534.400973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.400973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.422945 (E_RNA) where: Base-Base interactions energy: -405.062 where: short stacking energy: -141.819 Base-Backbone interact. energy: 2.939 local terms energy: -133.299786 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -39.963 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -528.880652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.880652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.186418 (E_RNA) where: Base-Base interactions energy: -394.022 where: short stacking energy: -146.022 Base-Backbone interact. energy: 0.333 local terms energy: -135.497369 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -509.809892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.809892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.918728 (E_RNA) where: Base-Base interactions energy: -375.873 where: short stacking energy: -137.797 Base-Backbone interact. energy: -0.337 local terms energy: -142.709331 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 9.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -494.697595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.697595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.263273 (E_RNA) where: Base-Base interactions energy: -379.045 where: short stacking energy: -143.363 Base-Backbone interact. energy: -1.048 local terms energy: -124.170908 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 9.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -602.771243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.771243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.093703 (E_RNA) where: Base-Base interactions energy: -441.128 where: short stacking energy: -168.652 Base-Backbone interact. energy: -0.000 local terms energy: -161.965667 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -603.485156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.485156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.539213 (E_RNA) where: Base-Base interactions energy: -442.411 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.122 local terms energy: -161.006063 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -557.325585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.325585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.762236 (E_RNA) where: Base-Base interactions energy: -410.851 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.280 local terms energy: -146.763254 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -560.972889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.972889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.535574 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -147.511 Base-Backbone interact. energy: -0.296 local terms energy: -151.000908 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -41.691 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -547.797656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.797656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.086867 (E_RNA) where: Base-Base interactions energy: -404.521 where: short stacking energy: -150.061 Base-Backbone interact. energy: 1.636 local terms energy: -145.201431 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -535.387698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.387698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.235042 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -143.516 Base-Backbone interact. energy: -0.351 local terms energy: -142.181365 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -38.915 Dist. restrs. and SS energy: 3.847 (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: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -524.585468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.585468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.607517 (E_RNA) where: Base-Base interactions energy: -397.062 where: short stacking energy: -146.572 Base-Backbone interact. energy: -1.344 local terms energy: -127.201871 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -41.171 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -507.485686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.485686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151930 (E_RNA) where: Base-Base interactions energy: -366.355 where: short stacking energy: -137.983 Base-Backbone interact. energy: -0.958 local terms energy: -142.838135 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 2.666 (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: 237 Temperature: 1.300000 Total energy: -494.832181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.832181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.474735 (E_RNA) where: Base-Base interactions energy: -369.019 where: short stacking energy: -127.849 Base-Backbone interact. energy: -0.117 local terms energy: -129.339085 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 3.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -486.788621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.788621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.726275 (E_RNA) where: Base-Base interactions energy: -361.741 where: short stacking energy: -126.604 Base-Backbone interact. energy: -1.683 local terms energy: -127.302586 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 3.938 (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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -607.093869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.093869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.189018 (E_RNA) where: Base-Base interactions energy: -447.289 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.001 local terms energy: -159.898430 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -599.683104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.683104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.773139 (E_RNA) where: Base-Base interactions energy: -439.044 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.000 local terms energy: -160.728380 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -50.256 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -568.575846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.575846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.221746 (E_RNA) where: Base-Base interactions energy: -411.626 where: short stacking energy: -156.331 Base-Backbone interact. energy: 0.072 local terms energy: -157.667774 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -41.443 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: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -551.323126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.323126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.764446 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -148.356 Base-Backbone interact. energy: 4.875 local terms energy: -144.168098 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -39.304 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: 10 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -559.576512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.036570 (E_RNA) where: Base-Base interactions energy: -415.584 where: short stacking energy: -150.487 Base-Backbone interact. energy: 0.205 local terms energy: -144.657974 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -534.277516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.277516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.957313 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -146.360 Base-Backbone interact. energy: -1.079 local terms energy: -136.121841 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -40.323 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -496.796499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.796499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.336815 (E_RNA) where: Base-Base interactions energy: -377.740 where: short stacking energy: -140.945 Base-Backbone interact. energy: -0.898 local terms energy: -121.699217 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -34.783 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: 8, replica: 8 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -527.541543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.541543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.811144 (E_RNA) where: Base-Base interactions energy: -403.465 where: short stacking energy: -151.383 Base-Backbone interact. energy: 0.836 local terms energy: -126.181807 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -39.572 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: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -502.497447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.497447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.194585 (E_RNA) where: Base-Base interactions energy: -381.169 where: short stacking energy: -133.429 Base-Backbone interact. energy: 1.816 local terms energy: -123.841121 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -478.919245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.919245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.569421 (E_RNA) where: Base-Base interactions energy: -353.472 where: short stacking energy: -130.252 Base-Backbone interact. energy: -0.618 local terms energy: -128.480386 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 3.650 (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: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -612.378489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.378489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.850672 (E_RNA) where: Base-Base interactions energy: -444.553 where: short stacking energy: -168.428 Base-Backbone interact. energy: -0.000 local terms energy: -168.357409 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -37.404 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -571.475325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.475325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817804 (E_RNA) where: Base-Base interactions energy: -414.322 where: short stacking energy: -147.627 Base-Backbone interact. energy: -1.044 local terms energy: -156.451004 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -41.006 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: 239 Temperature: 1.000000 Total energy: -599.350180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.350180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.514234 (E_RNA) where: Base-Base interactions energy: -431.250 where: short stacking energy: -162.748 Base-Backbone interact. energy: -0.122 local terms energy: -168.142051 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -554.028899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.028899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.584503 (E_RNA) where: Base-Base interactions energy: -417.013 where: short stacking energy: -150.793 Base-Backbone interact. energy: 1.516 local terms energy: -139.087564 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -548.733405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.733405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.275571 (E_RNA) where: Base-Base interactions energy: -410.555 where: short stacking energy: -149.914 Base-Backbone interact. energy: -1.383 local terms energy: -138.337827 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -522.100192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.100192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.421616 (E_RNA) where: Base-Base interactions energy: -379.088 where: short stacking energy: -139.899 Base-Backbone interact. energy: -0.401 local terms energy: -144.932668 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -36.789 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -511.365556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.365556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.574043 (E_RNA) where: Base-Base interactions energy: -387.866 where: short stacking energy: -142.671 Base-Backbone interact. energy: -0.219 local terms energy: -124.489679 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -34.402 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: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -517.099530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.099530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.965738 (E_RNA) where: Base-Base interactions energy: -388.845 where: short stacking energy: -138.552 Base-Backbone interact. energy: 1.416 local terms energy: -131.536773 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -504.410085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.410085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.301543 (E_RNA) where: Base-Base interactions energy: -381.834 where: short stacking energy: -135.415 Base-Backbone interact. energy: -1.055 local terms energy: -122.412569 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -40.426 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: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -489.183986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.183986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.888430 (E_RNA) where: Base-Base interactions energy: -373.101 where: short stacking energy: -140.082 Base-Backbone interact. energy: -0.457 local terms energy: -118.330574 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -610.153060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.153060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.559616 (E_RNA) where: Base-Base interactions energy: -446.043 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.000 local terms energy: -164.516048 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -574.225526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.225526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478525 (E_RNA) where: Base-Base interactions energy: -417.860 where: short stacking energy: -151.799 Base-Backbone interact. energy: -0.889 local terms energy: -156.729474 where: bonds (distance) C4'-P energy: -31.861 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -40.678 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -595.073699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.073699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.261168 (E_RNA) where: Base-Base interactions energy: -435.365 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.000 local terms energy: -159.896271 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -51.428 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -564.511615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.070455 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.625 local terms energy: -153.141324 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -43.729 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: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -549.732356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.732356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.215498 (E_RNA) where: Base-Base interactions energy: -403.535 where: short stacking energy: -142.876 Base-Backbone interact. energy: 2.716 local terms energy: -149.396919 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -41.062 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: 240 Temperature: 1.150000 Total energy: -530.264612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.264612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.334610 (E_RNA) where: Base-Base interactions energy: -403.059 where: short stacking energy: -150.318 Base-Backbone interact. energy: 3.656 local terms energy: -132.611030 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -39.655 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -522.686676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.686676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.377049 (E_RNA) where: Base-Base interactions energy: -381.983 where: short stacking energy: -144.216 Base-Backbone interact. energy: 1.016 local terms energy: -144.409883 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -40.886 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: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -511.085907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.085907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.371507 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -141.858 Base-Backbone interact. energy: -0.108 local terms energy: -135.673935 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -35.486 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: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -510.973905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.973905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.102920 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -140.608 Base-Backbone interact. energy: -2.143 local terms energy: -130.683372 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -485.186103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.186103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.842723 (E_RNA) where: Base-Base interactions energy: -373.412 where: short stacking energy: -133.115 Base-Backbone interact. energy: -0.512 local terms energy: -114.918793 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 3.657 (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: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -605.262658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.262658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.405228 (E_RNA) where: Base-Base interactions energy: -442.756 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.043 local terms energy: -162.606382 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -608.416032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.416032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.713889 (E_RNA) where: Base-Base interactions energy: -443.053 where: short stacking energy: -171.613 Base-Backbone interact. energy: -0.536 local terms energy: -165.125242 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -53.055 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -559.489667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.788196 (E_RNA) where: Base-Base interactions energy: -412.605 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.650 local terms energy: -146.533052 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -37.800 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -557.533786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.533786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.829174 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.226 local terms energy: -150.472127 where: bonds (distance) C4'-P energy: -28.609 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -548.136214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.136214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.676624 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -137.728 Base-Backbone interact. energy: -1.532 local terms energy: -145.931815 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -41.648 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: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -543.878341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.878341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.640672 (E_RNA) where: Base-Base interactions energy: -412.959 where: short stacking energy: -154.253 Base-Backbone interact. energy: 1.300 local terms energy: -132.982321 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -533.292219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.292219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.170913 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -145.189 Base-Backbone interact. energy: 0.105 local terms energy: -131.384771 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -39.387 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: 241 Temperature: 1.250000 Total energy: -530.387709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.387709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.889106 (E_RNA) where: Base-Base interactions energy: -392.116 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.204 local terms energy: -139.569195 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -40.110 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: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -491.592581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.592581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.281740 (E_RNA) where: Base-Base interactions energy: -367.314 where: short stacking energy: -125.517 Base-Backbone interact. energy: 1.549 local terms energy: -129.516784 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -488.673946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.673946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.796596 (E_RNA) where: Base-Base interactions energy: -368.087 where: short stacking energy: -122.551 Base-Backbone interact. energy: -1.207 local terms energy: -123.853716 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -610.317056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.317056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.413743 (E_RNA) where: Base-Base interactions energy: -441.804 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.002 local terms energy: -168.822700 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -607.402451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.402451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.728467 (E_RNA) where: Base-Base interactions energy: -433.759 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.000 local terms energy: -173.968763 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -34.431 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -52.426 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -561.805249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.805249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.426129 (E_RNA) where: Base-Base interactions energy: -416.744 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.464 local terms energy: -145.218828 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -42.683 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: 242 Temperature: 1.050000 Total energy: -557.472269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.472269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.363697 (E_RNA) where: Base-Base interactions energy: -412.013 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.028 local terms energy: -146.322973 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -41.549 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: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -558.985265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.985265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.600572 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.282 local terms energy: -143.096188 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -526.769959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.769959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.199214 (E_RNA) where: Base-Base interactions energy: -394.819 where: short stacking energy: -137.097 Base-Backbone interact. energy: 0.701 local terms energy: -133.081445 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -529.385481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.385481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.107294 (E_RNA) where: Base-Base interactions energy: -394.396 where: short stacking energy: -143.613 Base-Backbone interact. energy: -0.483 local terms energy: -135.228755 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -40.934 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: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -529.076819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.076819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.077233 (E_RNA) where: Base-Base interactions energy: -388.553 where: short stacking energy: -149.921 Base-Backbone interact. energy: 1.318 local terms energy: -145.842983 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -491.916765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.916765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.280198 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -137.523 Base-Backbone interact. energy: 0.373 local terms energy: -123.293241 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 3.363 (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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -504.759337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.759337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.442253 (E_RNA) where: Base-Base interactions energy: -386.564 where: short stacking energy: -134.741 Base-Backbone interact. energy: 0.276 local terms energy: -119.154177 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -36.619 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: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -612.608003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.608003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.753691 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -169.390 Base-Backbone interact. energy: -0.001 local terms energy: -169.274145 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -50.361 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: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -604.102768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.102768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.212969 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -169.650 Base-Backbone interact. energy: -0.000 local terms energy: -162.858120 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -578.884152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.884152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603877 (E_RNA) where: Base-Base interactions energy: -427.435 where: short stacking energy: -158.354 Base-Backbone interact. energy: 0.104 local terms energy: -152.272271 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -554.473309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.473309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.657980 (E_RNA) where: Base-Base interactions energy: -421.017 where: short stacking energy: -155.411 Base-Backbone interact. energy: 2.732 local terms energy: -136.373123 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -40.765 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -550.467900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.467900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.357861 (E_RNA) where: Base-Base interactions energy: -408.949 where: short stacking energy: -152.032 Base-Backbone interact. energy: -0.825 local terms energy: -141.583765 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -42.953 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: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -533.569435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.569435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.745596 (E_RNA) where: Base-Base interactions energy: -398.720 where: short stacking energy: -147.476 Base-Backbone interact. energy: -1.336 local terms energy: -135.689827 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -536.098424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.098424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.783478 (E_RNA) where: Base-Base interactions energy: -396.344 where: short stacking energy: -142.917 Base-Backbone interact. energy: -0.209 local terms energy: -140.555279 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -516.191424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.191424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.778018 (E_RNA) where: Base-Base interactions energy: -383.368 where: short stacking energy: -142.167 Base-Backbone interact. energy: -0.214 local terms energy: -134.196421 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -40.839 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: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -503.341411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.341411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.528094 (E_RNA) where: Base-Base interactions energy: -390.625 where: short stacking energy: -141.532 Base-Backbone interact. energy: 0.327 local terms energy: -114.229948 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -504.265604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.265604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.968193 (E_RNA) where: Base-Base interactions energy: -379.263 where: short stacking energy: -132.854 Base-Backbone interact. energy: -0.123 local terms energy: -126.582332 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -40.134 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: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -601.537449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.537449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604522 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -166.899 Base-Backbone interact. energy: -0.003 local terms energy: -160.011027 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -48.822 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: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -604.355237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.488827 (E_RNA) where: Base-Base interactions energy: -445.452 where: short stacking energy: -167.351 Base-Backbone interact. energy: -0.124 local terms energy: -158.912804 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -581.060977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.060977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.363380 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -156.327 Base-Backbone interact. energy: 1.226 local terms energy: -154.777216 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -550.468872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.468872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.059385 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -147.236 Base-Backbone interact. energy: 0.809 local terms energy: -146.434488 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -40.346 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: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -553.986156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.986156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.278261 (E_RNA) where: Base-Base interactions energy: -419.597 where: short stacking energy: -154.426 Base-Backbone interact. energy: -0.165 local terms energy: -134.516331 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -536.371700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.371700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.650047 (E_RNA) where: Base-Base interactions energy: -408.510 where: short stacking energy: -150.623 Base-Backbone interact. energy: 5.195 local terms energy: -134.334997 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -40.081 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: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -538.449436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.449436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.493017 (E_RNA) where: Base-Base interactions energy: -402.911 where: short stacking energy: -148.574 Base-Backbone interact. energy: 0.320 local terms energy: -136.901585 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -39.866 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: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -514.628514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.628514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.011224 (E_RNA) where: Base-Base interactions energy: -382.242 where: short stacking energy: -140.339 Base-Backbone interact. energy: 0.802 local terms energy: -133.571625 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -41.161 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: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -528.901316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.901316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.205393 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -139.969 Base-Backbone interact. energy: -1.085 local terms energy: -133.635945 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -504.782939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.782939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.537964 (E_RNA) where: Base-Base interactions energy: -371.749 where: short stacking energy: -140.675 Base-Backbone interact. energy: 0.022 local terms energy: -133.811061 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -36.927 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: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -597.192914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.192914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.460740 (E_RNA) where: Base-Base interactions energy: -432.066 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.000 local terms energy: -165.394228 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -600.698485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.698485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.774602 (E_RNA) where: Base-Base interactions energy: -437.661 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.000 local terms energy: -163.113008 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.227 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -571.147559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.147559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.312833 (E_RNA) where: Base-Base interactions energy: -413.018 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.399 local terms energy: -158.896110 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -42.296 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: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -559.498097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.498097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.828245 (E_RNA) where: Base-Base interactions energy: -414.340 where: short stacking energy: -153.527 Base-Backbone interact. energy: -0.589 local terms energy: -144.898370 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -37.605 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -551.855377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.855377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.032758 (E_RNA) where: Base-Base interactions energy: -408.747 where: short stacking energy: -154.236 Base-Backbone interact. energy: 3.018 local terms energy: -147.304372 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -41.386 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -527.111503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.111503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.288828 (E_RNA) where: Base-Base interactions energy: -389.200 where: short stacking energy: -146.451 Base-Backbone interact. energy: 0.280 local terms energy: -140.369383 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 2.177 (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: 245 Temperature: 1.200000 Total energy: -530.896022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.896022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.895717 (E_RNA) where: Base-Base interactions energy: -403.847 where: short stacking energy: -149.111 Base-Backbone interact. energy: -1.127 local terms energy: -126.921156 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -37.464 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: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -532.127946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.127946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.032115 (E_RNA) where: Base-Base interactions energy: -393.882 where: short stacking energy: -139.143 Base-Backbone interact. energy: -1.093 local terms energy: -138.057281 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -40.514 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: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -507.869895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.869895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.183851 (E_RNA) where: Base-Base interactions energy: -374.659 where: short stacking energy: -136.286 Base-Backbone interact. energy: -1.552 local terms energy: -134.973156 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -40.218 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -489.532851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.532851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.843154 (E_RNA) where: Base-Base interactions energy: -369.933 where: short stacking energy: -134.195 Base-Backbone interact. energy: -0.539 local terms energy: -123.371004 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 4.310 (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: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -605.403815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.403815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.546511 (E_RNA) where: Base-Base interactions energy: -446.955 where: short stacking energy: -171.972 Base-Backbone interact. energy: -0.000 local terms energy: -158.591281 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -598.154052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.434268 (E_RNA) where: Base-Base interactions energy: -438.519 where: short stacking energy: -167.405 Base-Backbone interact. energy: -0.123 local terms energy: -159.791847 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -49.642 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -558.561526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.561526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884278 (E_RNA) where: Base-Base interactions energy: -418.827 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.237 local terms energy: -140.582981 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -552.886094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.886094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.774654 (E_RNA) where: Base-Base interactions energy: -420.125 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.873 local terms energy: -132.776407 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -524.221273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.221273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.746102 (E_RNA) where: Base-Base interactions energy: -382.030 where: short stacking energy: -136.460 Base-Backbone interact. energy: 0.628 local terms energy: -143.344120 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -545.592399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.592399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.940301 (E_RNA) where: Base-Base interactions energy: -397.258 where: short stacking energy: -140.232 Base-Backbone interact. energy: 0.055 local terms energy: -149.736880 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -552.046987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.046987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.844321 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.899 local terms energy: -155.346182 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -40.489 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: 246 Temperature: 1.250000 Total energy: -507.677789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.677789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.095005 (E_RNA) where: Base-Base interactions energy: -379.641 where: short stacking energy: -143.103 Base-Backbone interact. energy: -1.033 local terms energy: -129.420873 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -39.389 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -490.645787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.645787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.052381 (E_RNA) where: Base-Base interactions energy: -372.700 where: short stacking energy: -135.598 Base-Backbone interact. energy: -0.780 local terms energy: -124.572809 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -492.861618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.861618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.645077 (E_RNA) where: Base-Base interactions energy: -357.248 where: short stacking energy: -125.368 Base-Backbone interact. energy: -1.149 local terms energy: -136.248067 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -602.938359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.938359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.144347 (E_RNA) where: Base-Base interactions energy: -437.337 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.001 local terms energy: -165.805947 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -564.340791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.340791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.052657 (E_RNA) where: Base-Base interactions energy: -415.448 where: short stacking energy: -156.971 Base-Backbone interact. energy: -0.201 local terms energy: -149.403148 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -592.669273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.669273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.014403 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -165.504 Base-Backbone interact. energy: -0.000 local terms energy: -157.116946 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -48.893 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -557.102008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.102008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.460344 (E_RNA) where: Base-Base interactions energy: -413.812 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.300 local terms energy: -143.348721 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -39.511 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -537.959907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.959907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.513204 (E_RNA) where: Base-Base interactions energy: -395.339 where: short stacking energy: -151.238 Base-Backbone interact. energy: 2.621 local terms energy: -146.795302 where: bonds (distance) C4'-P energy: -32.226 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -35.189 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -537.977549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.217612 (E_RNA) where: Base-Base interactions energy: -408.372 where: short stacking energy: -150.331 Base-Backbone interact. energy: 3.591 local terms energy: -134.436561 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -35.671 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: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -531.127683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.127683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.931356 (E_RNA) where: Base-Base interactions energy: -391.195 where: short stacking energy: -141.766 Base-Backbone interact. energy: 0.209 local terms energy: -141.945615 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 1.804 (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: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -501.770443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.770443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.596732 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -139.154 Base-Backbone interact. energy: -0.898 local terms energy: -139.703000 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 2.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -520.747825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.747825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.898746 (E_RNA) where: Base-Base interactions energy: -385.637 where: short stacking energy: -143.469 Base-Backbone interact. energy: -1.344 local terms energy: -134.917816 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -495.050039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.050039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.021233 (E_RNA) where: Base-Base interactions energy: -372.356 where: short stacking energy: -139.912 Base-Backbone interact. energy: 1.601 local terms energy: -127.266460 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -604.248453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.248453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.482535 (E_RNA) where: Base-Base interactions energy: -443.061 where: short stacking energy: -168.751 Base-Backbone interact. energy: -0.575 local terms energy: -160.847190 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -570.506354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.506354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.953019 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -155.317 Base-Backbone interact. energy: 1.144 local terms energy: -146.068100 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -25.895 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -560.871487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.212724 (E_RNA) where: Base-Base interactions energy: -416.007 where: short stacking energy: -147.780 Base-Backbone interact. energy: 0.003 local terms energy: -145.209209 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -39.099 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: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -597.144110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.144110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.215185 (E_RNA) where: Base-Base interactions energy: -429.720 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.477 local terms energy: -167.017826 where: bonds (distance) C4'-P energy: -31.244 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -33.795 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -542.590843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.590843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.021413 (E_RNA) where: Base-Base interactions energy: -402.539 where: short stacking energy: -139.840 Base-Backbone interact. energy: -0.488 local terms energy: -139.993787 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -537.087872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.087872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.819303 (E_RNA) where: Base-Base interactions energy: -406.112 where: short stacking energy: -145.553 Base-Backbone interact. energy: -0.658 local terms energy: -132.049102 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -41.367 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: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -532.655850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.655850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.800920 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -143.426 Base-Backbone interact. energy: -1.646 local terms energy: -147.563608 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -504.021155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.021155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.801320 (E_RNA) where: Base-Base interactions energy: -378.460 where: short stacking energy: -133.152 Base-Backbone interact. energy: 0.278 local terms energy: -126.619531 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -35.919 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -503.223510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.223510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.624926 (E_RNA) where: Base-Base interactions energy: -377.348 where: short stacking energy: -138.062 Base-Backbone interact. energy: -2.496 local terms energy: -129.780796 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -42.061 Dist. restrs. and SS energy: 6.401 (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: 248 Temperature: 1.350000 Total energy: -504.129773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.129773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.839777 (E_RNA) where: Base-Base interactions energy: -375.137 where: short stacking energy: -135.002 Base-Backbone interact. energy: 4.908 local terms energy: -134.610798 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -37.484 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -606.658700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.658700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.719081 (E_RNA) where: Base-Base interactions energy: -439.775 where: short stacking energy: -164.400 Base-Backbone interact. energy: -0.001 local terms energy: -166.943240 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -574.775969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.775969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.595495 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.909 local terms energy: -146.435388 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -38.132 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: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -581.735600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.735600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.837265 (E_RNA) where: Base-Base interactions energy: -429.752 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.327 local terms energy: -151.758198 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -596.614780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.614780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.068300 (E_RNA) where: Base-Base interactions energy: -422.606 where: short stacking energy: -165.107 Base-Backbone interact. energy: -0.000 local terms energy: -174.461943 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -542.924487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.350682 (E_RNA) where: Base-Base interactions energy: -408.225 where: short stacking energy: -150.004 Base-Backbone interact. energy: 0.806 local terms energy: -135.931805 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -531.767428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.767428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.178227 (E_RNA) where: Base-Base interactions energy: -401.673 where: short stacking energy: -145.714 Base-Backbone interact. energy: 3.802 local terms energy: -136.307195 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -37.426 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -514.985839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.985839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.958086 (E_RNA) where: Base-Base interactions energy: -384.201 where: short stacking energy: -131.725 Base-Backbone interact. energy: 0.216 local terms energy: -132.973411 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -509.769600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.769600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.638125 (E_RNA) where: Base-Base interactions energy: -375.296 where: short stacking energy: -139.702 Base-Backbone interact. energy: 0.778 local terms energy: -137.119811 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 1.869 (S_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: 249 Temperature: 1.300000 Total energy: -508.470570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.470570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.993514 (E_RNA) where: Base-Base interactions energy: -380.935 where: short stacking energy: -135.843 Base-Backbone interact. energy: 0.274 local terms energy: -128.333045 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -467.963424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.963424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.644896 (E_RNA) where: Base-Base interactions energy: -348.986 where: short stacking energy: -125.117 Base-Backbone interact. energy: 4.443 local terms energy: -125.101262 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -612.429027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.429027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.590456 (E_RNA) where: Base-Base interactions energy: -440.538 where: short stacking energy: -172.781 Base-Backbone interact. energy: -0.024 local terms energy: -172.028988 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -49.220 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: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -570.036296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.036296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.630410 (E_RNA) where: Base-Base interactions energy: -420.567 where: short stacking energy: -149.350 Base-Backbone interact. energy: 0.574 local terms energy: -150.637510 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -39.217 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: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -595.998496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.998496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.021704 (E_RNA) where: Base-Base interactions energy: -438.105 where: short stacking energy: -165.644 Base-Backbone interact. energy: 0.391 local terms energy: -158.307389 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -52.927 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -560.081161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.081161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.146342 (E_RNA) where: Base-Base interactions energy: -421.535 where: short stacking energy: -154.891 Base-Backbone interact. energy: 0.261 local terms energy: -138.872232 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -544.949706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.949706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.594396 (E_RNA) where: Base-Base interactions energy: -414.869 where: short stacking energy: -152.840 Base-Backbone interact. energy: 1.403 local terms energy: -132.128481 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -539.982761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.982761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.564701 (E_RNA) where: Base-Base interactions energy: -402.651 where: short stacking energy: -145.301 Base-Backbone interact. energy: -0.001 local terms energy: -137.912103 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -39.708 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: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -517.130091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.130091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.396421 (E_RNA) where: Base-Base interactions energy: -393.095 where: short stacking energy: -143.345 Base-Backbone interact. energy: -1.654 local terms energy: -123.647151 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -38.472 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: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -520.972794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.972794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.195496 (E_RNA) where: Base-Base interactions energy: -379.182 where: short stacking energy: -141.538 Base-Backbone interact. energy: -1.816 local terms energy: -143.197851 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 3.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -509.385235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.385235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.842178 (E_RNA) where: Base-Base interactions energy: -386.851 where: short stacking energy: -142.109 Base-Backbone interact. energy: -0.421 local terms energy: -122.569423 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -39.284 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: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -488.796506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.796506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.424233 (E_RNA) where: Base-Base interactions energy: -361.506 where: short stacking energy: -135.760 Base-Backbone interact. energy: -0.610 local terms energy: -129.308205 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -605.269816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.269816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.471886 (E_RNA) where: Base-Base interactions energy: -441.787 where: short stacking energy: -167.463 Base-Backbone interact. energy: -0.001 local terms energy: -163.684388 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -26.887 tors. eta vs tors. theta energy: -47.671 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: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -604.159033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.159033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.365175 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -162.549 Base-Backbone interact. energy: -0.576 local terms energy: -165.776785 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -26.798 tors. eta vs tors. theta energy: -50.070 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -562.612701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.612701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.790346 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -152.036 Base-Backbone interact. energy: 0.257 local terms energy: -139.865765 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -543.399733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.399733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.177941 (E_RNA) where: Base-Base interactions energy: -412.720 where: short stacking energy: -153.581 Base-Backbone interact. energy: 0.942 local terms energy: -132.399452 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -37.202 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: 5, replica: 1 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -554.302662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.302662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.036820 (E_RNA) where: Base-Base interactions energy: -410.643 where: short stacking energy: -153.370 Base-Backbone interact. energy: -0.238 local terms energy: -145.155462 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -41.555 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -535.744060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.744060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.053014 (E_RNA) where: Base-Base interactions energy: -396.653 where: short stacking energy: -141.943 Base-Backbone interact. energy: 0.667 local terms energy: -143.067809 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -534.058719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.058719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.964194 (E_RNA) where: Base-Base interactions energy: -392.504 where: short stacking energy: -147.334 Base-Backbone interact. energy: 0.565 local terms energy: -143.024469 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -41.390 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: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -525.468400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.468400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.944139 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -148.321 Base-Backbone interact. energy: -1.401 local terms energy: -132.364322 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -508.762806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.762806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.952808 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -141.167 Base-Backbone interact. energy: -0.885 local terms energy: -126.636083 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -510.846604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.846604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.376229 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -138.011 Base-Backbone interact. energy: -1.279 local terms energy: -135.366024 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 2.530 (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: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -613.043883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.043883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.185000 (E_RNA) where: Base-Base interactions energy: -445.838 where: short stacking energy: -168.654 Base-Backbone interact. energy: -0.000 local terms energy: -167.346194 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -26.837 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -599.038947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.038947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215961 (E_RNA) where: Base-Base interactions energy: -438.066 where: short stacking energy: -169.514 Base-Backbone interact. energy: -0.000 local terms energy: -161.149493 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.838 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -572.825169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.825169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124616 (E_RNA) where: Base-Base interactions energy: -421.683 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.881 local terms energy: -150.561227 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -41.949 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -561.390568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.783416 (E_RNA) where: Base-Base interactions energy: -425.557 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.880 local terms energy: -135.346232 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -36.794 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: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -550.446009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.446009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.833149 (E_RNA) where: Base-Base interactions energy: -405.012 where: short stacking energy: -151.279 Base-Backbone interact. energy: -4.838 local terms energy: -142.983036 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -43.432 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: 6, replica: 1 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -543.608213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.608213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.494373 (E_RNA) where: Base-Base interactions energy: -414.508 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.805 local terms energy: -129.181526 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -516.730384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.730384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.312270 (E_RNA) where: Base-Base interactions energy: -388.604 where: short stacking energy: -141.182 Base-Backbone interact. energy: -0.076 local terms energy: -133.632080 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 5.582 (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: 252 Temperature: 1.250000 Total energy: -515.840389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.840389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.369919 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -143.565 Base-Backbone interact. energy: -0.213 local terms energy: -131.393092 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -43.198 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -482.278130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.278130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.325825 (E_RNA) where: Base-Base interactions energy: -360.866 where: short stacking energy: -132.063 Base-Backbone interact. energy: -0.319 local terms energy: -124.141315 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -486.403116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.403116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.686033 (E_RNA) where: Base-Base interactions energy: -366.959 where: short stacking energy: -129.225 Base-Backbone interact. energy: 0.388 local terms energy: -122.114831 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 2.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -604.258585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.258585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.638757 (E_RNA) where: Base-Base interactions energy: -440.184 where: short stacking energy: -167.851 Base-Backbone interact. energy: -0.042 local terms energy: -164.412500 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -26.787 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -593.301199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.301199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.495696 (E_RNA) where: Base-Base interactions energy: -440.946 where: short stacking energy: -167.230 Base-Backbone interact. energy: -0.002 local terms energy: -152.548154 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.126 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -571.231467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.231467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565234 (E_RNA) where: Base-Base interactions energy: -416.453 where: short stacking energy: -155.373 Base-Backbone interact. energy: 1.694 local terms energy: -157.805757 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -41.910 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: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -557.685725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.685725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939922 (E_RNA) where: Base-Base interactions energy: -414.364 where: short stacking energy: -148.211 Base-Backbone interact. energy: -0.279 local terms energy: -146.296831 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -41.067 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -544.027952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.340548 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -141.367 Base-Backbone interact. energy: 0.205 local terms energy: -143.894593 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -551.682526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.682526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.632251 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.977 local terms energy: -144.637727 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -39.497 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -512.862298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.862298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.796751 (E_RNA) where: Base-Base interactions energy: -400.168 where: short stacking energy: -152.830 Base-Backbone interact. energy: 3.463 local terms energy: -120.091982 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 3.934 (S_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: 253 Temperature: 1.250000 Total energy: -493.829418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.829418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.238504 (E_RNA) where: Base-Base interactions energy: -367.777 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.748 local terms energy: -126.713301 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -493.228526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.228526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.670101 (E_RNA) where: Base-Base interactions energy: -372.709 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.131 local terms energy: -126.125139 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 5.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -492.275962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.275962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.156712 (E_RNA) where: Base-Base interactions energy: -379.817 where: short stacking energy: -138.710 Base-Backbone interact. energy: 1.173 local terms energy: -117.512372 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -35.999 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -600.412996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.734184 (E_RNA) where: Base-Base interactions energy: -443.425 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.001 local terms energy: -157.308032 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -48.548 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: 2, replica: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -600.779990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.779990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.083676 (E_RNA) where: Base-Base interactions energy: -428.197 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.004 local terms energy: -172.882907 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -53.266 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -570.295018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.295018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.418921 (E_RNA) where: Base-Base interactions energy: -417.898 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.473 local terms energy: -152.047502 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -558.580177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.580177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.097920 (E_RNA) where: Base-Base interactions energy: -421.638 where: short stacking energy: -152.126 Base-Backbone interact. energy: 0.989 local terms energy: -138.449535 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -37.232 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: 1 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -552.251010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.251010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.211196 (E_RNA) where: Base-Base interactions energy: -401.137 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.533 local terms energy: -151.540880 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -25.109 tors. eta vs tors. theta energy: -42.008 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -532.769813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.769813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.105906 (E_RNA) where: Base-Base interactions energy: -395.156 where: short stacking energy: -141.300 Base-Backbone interact. energy: -0.944 local terms energy: -137.006028 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -511.079079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.079079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.111101 (E_RNA) where: Base-Base interactions energy: -380.618 where: short stacking energy: -140.131 Base-Backbone interact. energy: 0.041 local terms energy: -135.534640 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -511.414463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.414463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.168684 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -138.355 Base-Backbone interact. energy: 0.186 local terms energy: -127.385174 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -34.981 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: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -508.896420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.896420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.048721 (E_RNA) where: Base-Base interactions energy: -385.294 where: short stacking energy: -141.232 Base-Backbone interact. energy: -0.097 local terms energy: -124.657489 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -490.265222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.265222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.050020 (E_RNA) where: Base-Base interactions energy: -357.628 where: short stacking energy: -139.069 Base-Backbone interact. energy: 5.917 local terms energy: -144.339636 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 5.785 (S_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: 255 Temperature: 0.900000 Total energy: -604.874536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.874536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.095254 (E_RNA) where: Base-Base interactions energy: -442.557 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.009 local terms energy: -162.529580 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -48.472 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -570.894265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.894265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594846 (E_RNA) where: Base-Base interactions energy: -416.992 where: short stacking energy: -153.541 Base-Backbone interact. energy: 2.410 local terms energy: -157.012984 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -42.991 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -594.212293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.349097 (E_RNA) where: Base-Base interactions energy: -434.512 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.004 local terms energy: -159.833627 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -32.070 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -571.613998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.613998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069625 (E_RNA) where: Base-Base interactions energy: -426.413 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.062 local terms energy: -145.594240 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -539.627624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.627624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.191540 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -146.024 Base-Backbone interact. energy: -0.653 local terms energy: -143.238065 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -38.515 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: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -529.761616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.761616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.221841 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.131 local terms energy: -140.974762 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -37.099 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -519.927331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.927331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.414692 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -138.692 Base-Backbone interact. energy: 6.527 local terms energy: -145.195548 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -39.122 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: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -517.812022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.812022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340478 (E_RNA) where: Base-Base interactions energy: -381.332 where: short stacking energy: -142.320 Base-Backbone interact. energy: -1.767 local terms energy: -137.241451 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -38.300 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: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -511.703393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.703393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.737904 (E_RNA) where: Base-Base interactions energy: -384.904 where: short stacking energy: -139.218 Base-Backbone interact. energy: -1.206 local terms energy: -127.628089 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 2.035 (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: 255 Temperature: 1.350000 Total energy: -481.401534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.401534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.665052 (E_RNA) where: Base-Base interactions energy: -358.982 where: short stacking energy: -128.666 Base-Backbone interact. energy: -0.306 local terms energy: -125.377163 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 3.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -600.172588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.172588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401080 (E_RNA) where: Base-Base interactions energy: -438.876 where: short stacking energy: -167.051 Base-Backbone interact. energy: -0.085 local terms energy: -161.482645 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.940 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -581.692671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.692671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.285747 (E_RNA) where: Base-Base interactions energy: -427.829 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.293 local terms energy: -154.163259 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -589.382322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.382322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517888 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.006 local terms energy: -159.559181 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -566.866021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.370275 (E_RNA) where: Base-Base interactions energy: -420.378 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.045 local terms energy: -146.946692 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -554.187158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.860701 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -153.133 Base-Backbone interact. energy: 2.163 local terms energy: -134.033781 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -526.740586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.740586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.276812 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -136.951 Base-Backbone interact. energy: -0.314 local terms energy: -149.968403 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -39.227 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: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -512.001957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.001957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.122584 (E_RNA) where: Base-Base interactions energy: -376.020 where: short stacking energy: -140.839 Base-Backbone interact. energy: -0.727 local terms energy: -137.375930 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -39.032 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -509.419502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.419502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.728263 (E_RNA) where: Base-Base interactions energy: -379.782 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.301 local terms energy: -134.645673 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -496.281404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.281404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.181029 (E_RNA) where: Base-Base interactions energy: -365.535 where: short stacking energy: -134.374 Base-Backbone interact. energy: -0.366 local terms energy: -131.279778 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -477.229246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.229246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.089324 (E_RNA) where: Base-Base interactions energy: -345.244 where: short stacking energy: -133.682 Base-Backbone interact. energy: -0.591 local terms energy: -137.253914 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 5.860 (S_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: 257 Temperature: 0.900000 Total energy: -605.661421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.661421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.792878 (E_RNA) where: Base-Base interactions energy: -439.837 where: short stacking energy: -172.092 Base-Backbone interact. energy: -0.001 local terms energy: -165.954326 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -601.069515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.069515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.215212 (E_RNA) where: Base-Base interactions energy: -435.332 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.002 local terms energy: -165.880773 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -573.605775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.605775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.998897 (E_RNA) where: Base-Base interactions energy: -423.357 where: short stacking energy: -155.861 Base-Backbone interact. energy: 0.213 local terms energy: -150.854244 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -560.663826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.663826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.600537 (E_RNA) where: Base-Base interactions energy: -418.038 where: short stacking energy: -154.916 Base-Backbone interact. energy: 3.890 local terms energy: -147.452705 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -40.261 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: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -545.482187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.482187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.248739 (E_RNA) where: Base-Base interactions energy: -400.891 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.468 local terms energy: -144.889855 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -39.828 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: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -522.370126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.370126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.751575 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -136.321 Base-Backbone interact. energy: -0.449 local terms energy: -138.340828 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -510.365723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.316486 (E_RNA) where: Base-Base interactions energy: -395.924 where: short stacking energy: -145.030 Base-Backbone interact. energy: 0.676 local terms energy: -116.068916 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -520.512879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.512879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.841428 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -134.253 Base-Backbone interact. energy: -0.382 local terms energy: -136.511825 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -38.929 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -496.074262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.074262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.587304 (E_RNA) where: Base-Base interactions energy: -375.913 where: short stacking energy: -140.330 Base-Backbone interact. energy: 0.025 local terms energy: -121.699171 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -36.929 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: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -481.603083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.603083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.299941 (E_RNA) where: Base-Base interactions energy: -362.519 where: short stacking energy: -129.576 Base-Backbone interact. energy: 0.211 local terms energy: -121.992369 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -612.335988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.335988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.450630 (E_RNA) where: Base-Base interactions energy: -445.142 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.001 local terms energy: -168.975311 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -612.051086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.051086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.129212 (E_RNA) where: Base-Base interactions energy: -444.889 where: short stacking energy: -171.063 Base-Backbone interact. energy: -0.122 local terms energy: -167.118278 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -572.888889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.888889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.885365 (E_RNA) where: Base-Base interactions energy: -422.504 where: short stacking energy: -154.215 Base-Backbone interact. energy: 0.772 local terms energy: -152.153752 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -39.353 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: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -558.241615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.762939 (E_RNA) where: Base-Base interactions energy: -416.333 where: short stacking energy: -155.344 Base-Backbone interact. energy: -0.259 local terms energy: -142.171633 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -39.672 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: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -537.494066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.494066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.364234 (E_RNA) where: Base-Base interactions energy: -407.383 where: short stacking energy: -144.482 Base-Backbone interact. energy: -0.289 local terms energy: -130.692528 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -548.250731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.250731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777516 (E_RNA) where: Base-Base interactions energy: -406.547 where: short stacking energy: -148.997 Base-Backbone interact. energy: -0.384 local terms energy: -141.845916 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -40.745 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -528.118537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.118537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.795380 (E_RNA) where: Base-Base interactions energy: -394.982 where: short stacking energy: -147.001 Base-Backbone interact. energy: 0.355 local terms energy: -135.168296 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -507.744101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.744101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.405979 (E_RNA) where: Base-Base interactions energy: -384.885 where: short stacking energy: -142.721 Base-Backbone interact. energy: 0.143 local terms energy: -125.663637 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -35.676 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -501.718559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.718559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.801836 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -141.578 Base-Backbone interact. energy: 1.483 local terms energy: -120.099513 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -486.967014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.967014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.834891 (E_RNA) where: Base-Base interactions energy: -367.708 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.434 local terms energy: -120.692728 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -613.335049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.335049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.527593 (E_RNA) where: Base-Base interactions energy: -443.056 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.002 local terms energy: -170.862628 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -605.859315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.859315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.938215 (E_RNA) where: Base-Base interactions energy: -438.809 where: short stacking energy: -164.932 Base-Backbone interact. energy: -0.414 local terms energy: -166.715377 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -557.705543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.705543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.798301 (E_RNA) where: Base-Base interactions energy: -411.887 where: short stacking energy: -145.985 Base-Backbone interact. energy: 0.119 local terms energy: -147.030556 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -561.574828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.574828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467318 (E_RNA) where: Base-Base interactions energy: -408.986 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.253 local terms energy: -153.228208 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -42.480 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: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -544.959654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.959654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.293380 (E_RNA) where: Base-Base interactions energy: -408.933 where: short stacking energy: -143.248 Base-Backbone interact. energy: 2.170 local terms energy: -138.529651 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -39.562 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: 259 Temperature: 1.150000 Total energy: -534.738851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.738851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.986493 (E_RNA) where: Base-Base interactions energy: -392.513 where: short stacking energy: -139.386 Base-Backbone interact. energy: 1.856 local terms energy: -144.330012 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -28.902 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -521.575187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.575187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.374245 (E_RNA) where: Base-Base interactions energy: -386.386 where: short stacking energy: -134.652 Base-Backbone interact. energy: 0.424 local terms energy: -136.411600 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -509.059425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.059425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.060924 (E_RNA) where: Base-Base interactions energy: -377.552 where: short stacking energy: -131.353 Base-Backbone interact. energy: 1.658 local terms energy: -134.167013 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -37.604 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: 9, replica: 6 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -489.270212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.270212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.590439 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -135.699 Base-Backbone interact. energy: -0.816 local terms energy: -123.995351 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -470.631393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.631393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.541445 (E_RNA) where: Base-Base interactions energy: -362.394 where: short stacking energy: -135.238 Base-Backbone interact. energy: -0.513 local terms energy: -113.176176 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -37.189 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -614.050367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.050367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.162459 (E_RNA) where: Base-Base interactions energy: -450.438 where: short stacking energy: -166.856 Base-Backbone interact. energy: -0.002 local terms energy: -163.722348 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -50.496 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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -610.009137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.009137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.220691 (E_RNA) where: Base-Base interactions energy: -446.653 where: short stacking energy: -171.895 Base-Backbone interact. energy: -0.002 local terms energy: -163.690216 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -573.183011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.183011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.162609 (E_RNA) where: Base-Base interactions energy: -423.877 where: short stacking energy: -148.878 Base-Backbone interact. energy: 0.650 local terms energy: -150.934815 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -547.673361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.673361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.666828 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -146.985 Base-Backbone interact. energy: -2.025 local terms energy: -138.846709 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -40.757 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: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -552.349751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.349751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.538282 (E_RNA) where: Base-Base interactions energy: -413.938 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.341 local terms energy: -138.259130 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -25.256 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -536.549685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.549685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.558720 (E_RNA) where: Base-Base interactions energy: -403.355 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.857 local terms energy: -133.347178 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -39.784 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: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -512.428067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.428067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.013784 (E_RNA) where: Base-Base interactions energy: -380.291 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.257 local terms energy: -135.465930 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -36.809 Dist. restrs. and SS energy: 3.586 (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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -528.931163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.931163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.283398 (E_RNA) where: Base-Base interactions energy: -402.062 where: short stacking energy: -145.236 Base-Backbone interact. energy: -0.390 local terms energy: -129.831184 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -494.559001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.559001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.907030 (E_RNA) where: Base-Base interactions energy: -372.902 where: short stacking energy: -131.014 Base-Backbone interact. energy: -0.189 local terms energy: -123.816447 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -470.078682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.078682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.429059 (E_RNA) where: Base-Base interactions energy: -371.223 where: short stacking energy: -130.624 Base-Backbone interact. energy: 3.024 local terms energy: -102.229657 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -33.418 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: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -604.997994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.997994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.351511 (E_RNA) where: Base-Base interactions energy: -442.026 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.156 local terms energy: -163.168589 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -50.822 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: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -602.577024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.577024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.859667 (E_RNA) where: Base-Base interactions energy: -441.731 where: short stacking energy: -166.734 Base-Backbone interact. energy: -0.001 local terms energy: -161.127117 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -579.623289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.623289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.948104 (E_RNA) where: Base-Base interactions energy: -429.721 where: short stacking energy: -159.030 Base-Backbone interact. energy: -0.666 local terms energy: -149.561331 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -567.661563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.661563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063345 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -146.309 Base-Backbone interact. energy: -1.676 local terms energy: -149.256912 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -547.807904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.807904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.792942 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -152.543 Base-Backbone interact. energy: -1.154 local terms energy: -147.410427 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -42.948 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -530.133463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.133463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.989320 (E_RNA) where: Base-Base interactions energy: -396.612 where: short stacking energy: -142.991 Base-Backbone interact. energy: -0.102 local terms energy: -134.276113 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -38.759 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: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -522.522777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.522777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.672413 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.253 local terms energy: -122.891596 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -519.480596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.480596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.025536 (E_RNA) where: Base-Base interactions energy: -391.593 where: short stacking energy: -141.444 Base-Backbone interact. energy: -1.775 local terms energy: -129.657706 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -501.674805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.674805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.423083 (E_RNA) where: Base-Base interactions energy: -381.195 where: short stacking energy: -141.535 Base-Backbone interact. energy: 0.274 local terms energy: -126.502029 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 5.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -485.182726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.182726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.376192 (E_RNA) where: Base-Base interactions energy: -371.240 where: short stacking energy: -141.995 Base-Backbone interact. energy: -0.067 local terms energy: -117.068974 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -36.803 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: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -600.707094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.707094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.833653 (E_RNA) where: Base-Base interactions energy: -436.420 where: short stacking energy: -163.017 Base-Backbone interact. energy: -0.487 local terms energy: -163.927177 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -601.407210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.407210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.802668 (E_RNA) where: Base-Base interactions energy: -444.133 where: short stacking energy: -168.664 Base-Backbone interact. energy: -0.000 local terms energy: -157.669590 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -51.213 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: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -564.035964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.035964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.174726 (E_RNA) where: Base-Base interactions energy: -427.161 where: short stacking energy: -152.607 Base-Backbone interact. energy: -1.529 local terms energy: -135.485119 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -41.713 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -568.724333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.724333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.461070 (E_RNA) where: Base-Base interactions energy: -413.295 where: short stacking energy: -150.142 Base-Backbone interact. energy: -1.720 local terms energy: -154.445575 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -43.703 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -548.850304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.850304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.505235 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -150.955 Base-Backbone interact. energy: -0.597 local terms energy: -137.713729 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -38.303 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: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -509.373544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.373544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.580328 (E_RNA) where: Base-Base interactions energy: -379.496 where: short stacking energy: -144.453 Base-Backbone interact. energy: 0.199 local terms energy: -134.284061 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -527.920203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.920203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.876424 (E_RNA) where: Base-Base interactions energy: -373.854 where: short stacking energy: -134.245 Base-Backbone interact. energy: 0.771 local terms energy: -156.793946 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -39.697 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: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -523.360589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.360589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.750146 (E_RNA) where: Base-Base interactions energy: -395.277 where: short stacking energy: -150.044 Base-Backbone interact. energy: 1.695 local terms energy: -130.167890 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -38.456 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -487.910694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.910694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.890095 (E_RNA) where: Base-Base interactions energy: -363.557 where: short stacking energy: -133.061 Base-Backbone interact. energy: 0.510 local terms energy: -127.842480 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -483.745697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.745697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.455582 (E_RNA) where: Base-Base interactions energy: -362.556 where: short stacking energy: -131.970 Base-Backbone interact. energy: 0.902 local terms energy: -124.801815 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -603.664629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.664629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.157884 (E_RNA) where: Base-Base interactions energy: -440.874 where: short stacking energy: -170.358 Base-Backbone interact. energy: -0.000 local terms energy: -163.283126 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -592.538956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.538956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.953358 (E_RNA) where: Base-Base interactions energy: -438.515 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.001 local terms energy: -154.436916 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.170 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -562.594606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.594606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.585079 (E_RNA) where: Base-Base interactions energy: -415.902 where: short stacking energy: -155.187 Base-Backbone interact. energy: -1.808 local terms energy: -145.874785 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -553.573533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.573533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.795654 (E_RNA) where: Base-Base interactions energy: -412.035 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.652 local terms energy: -145.108200 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -41.222 Dist. restrs. and SS energy: 4.222 (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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -559.900578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.900578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.088255 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -154.658 Base-Backbone interact. energy: 5.589 local terms energy: -144.990036 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -41.885 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -512.984443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.984443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.845040 (E_RNA) where: Base-Base interactions energy: -384.991 where: short stacking energy: -145.407 Base-Backbone interact. energy: 3.161 local terms energy: -135.014696 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -504.508095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.508095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.413172 (E_RNA) where: Base-Base interactions energy: -385.183 where: short stacking energy: -140.055 Base-Backbone interact. energy: -0.145 local terms energy: -122.085390 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -37.900 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: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -519.743128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.743128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.683517 (E_RNA) where: Base-Base interactions energy: -401.324 where: short stacking energy: -144.702 Base-Backbone interact. energy: 2.965 local terms energy: -122.324202 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -530.304103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.304103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.299428 (E_RNA) where: Base-Base interactions energy: -405.380 where: short stacking energy: -146.483 Base-Backbone interact. energy: 5.128 local terms energy: -131.046561 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -493.837303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.837303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.957058 (E_RNA) where: Base-Base interactions energy: -369.239 where: short stacking energy: -125.085 Base-Backbone interact. energy: 1.865 local terms energy: -130.583405 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 4.120 (S_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: 264 Temperature: 0.900000 Total energy: -598.765709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.765709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.933272 (E_RNA) where: Base-Base interactions energy: -436.645 where: short stacking energy: -172.066 Base-Backbone interact. energy: -0.005 local terms energy: -162.283244 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -49.054 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -597.462084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.462084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.670246 (E_RNA) where: Base-Base interactions energy: -431.635 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.006 local terms energy: -166.029215 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -34.509 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -48.029 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: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -551.370137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.370137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.139456 (E_RNA) where: Base-Base interactions energy: -401.690 where: short stacking energy: -146.880 Base-Backbone interact. energy: 1.566 local terms energy: -152.014733 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -39.775 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -566.721007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.721007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.363883 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.296 local terms energy: -142.812118 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -41.553 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -549.548943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.548943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.045754 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -149.683 Base-Backbone interact. energy: -1.314 local terms energy: -134.445897 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -523.896236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.896236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832530 (E_RNA) where: Base-Base interactions energy: -386.879 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.248 local terms energy: -137.705501 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -38.044 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: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -534.109917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.109917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.362606 (E_RNA) where: Base-Base interactions energy: -407.992 where: short stacking energy: -150.028 Base-Backbone interact. energy: -1.188 local terms energy: -125.183302 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -505.303753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.303753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.122518 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -146.897 Base-Backbone interact. energy: 0.953 local terms energy: -128.678934 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -512.876563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.876563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.707472 (E_RNA) where: Base-Base interactions energy: -389.130 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.653 local terms energy: -123.924481 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -34.417 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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -507.734479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.734479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.308809 (E_RNA) where: Base-Base interactions energy: -387.237 where: short stacking energy: -142.939 Base-Backbone interact. energy: 1.314 local terms energy: -126.385588 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -606.467805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.467805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.546392 (E_RNA) where: Base-Base interactions energy: -442.879 where: short stacking energy: -165.972 Base-Backbone interact. energy: -0.001 local terms energy: -163.666642 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.393 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: 265 Temperature: 0.950000 Total energy: -599.555654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.555654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.731264 (E_RNA) where: Base-Base interactions energy: -435.620 where: short stacking energy: -160.555 Base-Backbone interact. energy: -0.042 local terms energy: -164.069626 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -556.108620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.108620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.043706 (E_RNA) where: Base-Base interactions energy: -407.380 where: short stacking energy: -149.832 Base-Backbone interact. energy: -1.357 local terms energy: -149.306686 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 1.935 (S_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: 265 Temperature: 1.050000 Total energy: -566.033708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.033708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.407136 (E_RNA) where: Base-Base interactions energy: -415.577 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.602 local terms energy: -150.228210 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -540.421930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.421930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.003531 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -144.981 Base-Backbone interact. energy: -0.646 local terms energy: -137.992062 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -529.553354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.107087 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -147.945 Base-Backbone interact. energy: -0.444 local terms energy: -132.289329 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -40.327 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -532.933226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.933226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061301 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -145.744 Base-Backbone interact. energy: -0.141 local terms energy: -135.545060 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -42.112 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: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -519.999578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.999578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.636710 (E_RNA) where: Base-Base interactions energy: -386.598 where: short stacking energy: -137.026 Base-Backbone interact. energy: -1.256 local terms energy: -132.782782 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -516.538742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.538742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.674674 (E_RNA) where: Base-Base interactions energy: -381.709 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.400 local terms energy: -135.565934 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -478.365384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.365384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.266052 (E_RNA) where: Base-Base interactions energy: -363.566 where: short stacking energy: -129.465 Base-Backbone interact. energy: 0.897 local terms energy: -117.597061 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -32.090 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: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -604.223563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.223563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.339753 (E_RNA) where: Base-Base interactions energy: -439.696 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -164.643706 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -606.433130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.433130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.095378 (E_RNA) where: Base-Base interactions energy: -439.605 where: short stacking energy: -170.247 Base-Backbone interact. energy: -0.001 local terms energy: -167.934197 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -50.658 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -576.870315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.870315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.626514 (E_RNA) where: Base-Base interactions energy: -427.362 where: short stacking energy: -154.047 Base-Backbone interact. energy: -3.038 local terms energy: -149.226471 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -38.250 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -551.796075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.796075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.290476 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -149.381 Base-Backbone interact. energy: -1.144 local terms energy: -143.982862 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -41.898 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: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -548.872716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.872716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.265744 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -141.683 Base-Backbone interact. energy: 1.305 local terms energy: -146.263953 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -538.785729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.785729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.953600 (E_RNA) where: Base-Base interactions energy: -398.995 where: short stacking energy: -154.727 Base-Backbone interact. energy: -0.057 local terms energy: -141.901137 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -529.174504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.174504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.300073 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -144.544 Base-Backbone interact. energy: -1.597 local terms energy: -142.975563 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -40.271 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: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -521.574653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.574653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.547004 (E_RNA) where: Base-Base interactions energy: -388.794 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.317 local terms energy: -133.436183 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -498.784533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.784533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.167675 (E_RNA) where: Base-Base interactions energy: -366.955 where: short stacking energy: -140.777 Base-Backbone interact. energy: -0.790 local terms energy: -132.821831 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -462.834971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.834971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.785478 (E_RNA) where: Base-Base interactions energy: -348.464 where: short stacking energy: -120.594 Base-Backbone interact. energy: -0.433 local terms energy: -115.889237 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -31.068 Dist. restrs. and SS energy: 1.951 (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: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -603.797099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.797099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.879076 (E_RNA) where: Base-Base interactions energy: -444.846 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.001 local terms energy: -159.032074 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -48.037 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -606.969290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.969290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.256243 (E_RNA) where: Base-Base interactions energy: -438.946 where: short stacking energy: -172.239 Base-Backbone interact. energy: -0.578 local terms energy: -167.732171 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -577.733773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.733773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.372855 (E_RNA) where: Base-Base interactions energy: -427.343 where: short stacking energy: -155.562 Base-Backbone interact. energy: -1.283 local terms energy: -149.747034 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -37.234 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: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -562.657041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.657041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.431452 (E_RNA) where: Base-Base interactions energy: -413.232 where: short stacking energy: -150.926 Base-Backbone interact. energy: -1.041 local terms energy: -149.157958 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -41.045 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: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -548.502011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.502011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.802694 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -143.626 Base-Backbone interact. energy: -1.044 local terms energy: -140.908897 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -541.359545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.359545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.289863 (E_RNA) where: Base-Base interactions energy: -396.881 where: short stacking energy: -147.345 Base-Backbone interact. energy: -1.362 local terms energy: -144.047144 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -531.376149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.376149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835593 (E_RNA) where: Base-Base interactions energy: -398.881 where: short stacking energy: -141.999 Base-Backbone interact. energy: 0.124 local terms energy: -133.079027 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -40.384 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: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -528.901206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.901206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.974729 (E_RNA) where: Base-Base interactions energy: -386.494 where: short stacking energy: -143.956 Base-Backbone interact. energy: -0.263 local terms energy: -143.218038 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -40.713 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: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -499.824405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.824405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.580920 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -134.110 Base-Backbone interact. energy: -0.922 local terms energy: -131.482527 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -483.528094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.528094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.097538 (E_RNA) where: Base-Base interactions energy: -354.379 where: short stacking energy: -129.256 Base-Backbone interact. energy: -0.773 local terms energy: -132.945760 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -611.161517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.161517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.300983 (E_RNA) where: Base-Base interactions energy: -446.079 where: short stacking energy: -170.735 Base-Backbone interact. energy: -0.137 local terms energy: -165.084863 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -599.416182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.416182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.653263 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.041 local terms energy: -171.708598 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -568.787255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.787255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.039447 (E_RNA) where: Base-Base interactions energy: -411.434 where: short stacking energy: -146.174 Base-Backbone interact. energy: 0.147 local terms energy: -157.752027 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -556.840920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.840920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.410324 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -150.279 Base-Backbone interact. energy: 1.623 local terms energy: -147.304975 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -550.756772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.756772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819152 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -147.957 Base-Backbone interact. energy: 4.426 local terms energy: -147.082855 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -533.506360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.506360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.529464 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -147.341 Base-Backbone interact. energy: 0.284 local terms energy: -136.418008 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -40.284 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: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -530.850005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.850005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.487318 (E_RNA) where: Base-Base interactions energy: -398.975 where: short stacking energy: -144.695 Base-Backbone interact. energy: -1.037 local terms energy: -131.475431 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -510.814360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.814360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.469929 (E_RNA) where: Base-Base interactions energy: -381.186 where: short stacking energy: -140.535 Base-Backbone interact. energy: -1.187 local terms energy: -130.096998 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 1.656 (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: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -476.736887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.736887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.076870 (E_RNA) where: Base-Base interactions energy: -360.122 where: short stacking energy: -125.606 Base-Backbone interact. energy: 0.023 local terms energy: -122.977752 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -36.853 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: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -491.007676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.007676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.732458 (E_RNA) where: Base-Base interactions energy: -364.848 where: short stacking energy: -133.022 Base-Backbone interact. energy: 1.827 local terms energy: -130.712180 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -604.787422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.787422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.013101 (E_RNA) where: Base-Base interactions energy: -450.395 where: short stacking energy: -171.457 Base-Backbone interact. energy: -0.199 local terms energy: -154.419222 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -584.580137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.924073 (E_RNA) where: Base-Base interactions energy: -425.808 where: short stacking energy: -147.440 Base-Backbone interact. energy: -0.964 local terms energy: -158.151350 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -36.961 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -40.703 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: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -598.817893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.817893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.209028 (E_RNA) where: Base-Base interactions energy: -437.442 where: short stacking energy: -162.811 Base-Backbone interact. energy: -0.001 local terms energy: -161.766163 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -51.527 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: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -562.632300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.255270 (E_RNA) where: Base-Base interactions energy: -414.653 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.337 local terms energy: -148.265320 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -40.529 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: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -526.167147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.167147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.478605 (E_RNA) where: Base-Base interactions energy: -401.889 where: short stacking energy: -144.790 Base-Backbone interact. energy: 1.988 local terms energy: -126.578022 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -37.071 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: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -536.292685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.292685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.860854 (E_RNA) where: Base-Base interactions energy: -398.490 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.318 local terms energy: -139.053118 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -543.050201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.050201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.603639 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -147.958 Base-Backbone interact. energy: -1.209 local terms energy: -139.106573 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -508.686604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.686604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.590564 (E_RNA) where: Base-Base interactions energy: -393.104 where: short stacking energy: -144.836 Base-Backbone interact. energy: -0.345 local terms energy: -116.141768 where: bonds (distance) C4'-P energy: -5.320 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -37.910 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: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -504.772870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.772870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.047976 (E_RNA) where: Base-Base interactions energy: -376.756 where: short stacking energy: -138.181 Base-Backbone interact. energy: 2.359 local terms energy: -131.650731 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -488.028148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.028148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.450182 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -149.383 Base-Backbone interact. energy: 1.456 local terms energy: -124.540179 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 3.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -599.742026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.742026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.751054 (E_RNA) where: Base-Base interactions energy: -441.156 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.042 local terms energy: -158.904330 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -571.682892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.682892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.504705 (E_RNA) where: Base-Base interactions energy: -417.313 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.461 local terms energy: -154.730785 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -41.743 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -589.699417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.699417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.893747 (E_RNA) where: Base-Base interactions energy: -442.353 where: short stacking energy: -170.877 Base-Backbone interact. energy: -0.002 local terms energy: -147.538745 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -543.521095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.521095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415019 (E_RNA) where: Base-Base interactions energy: -394.461 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.018 local terms energy: -149.935492 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -37.748 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: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -550.942488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.636974 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -151.248 Base-Backbone interact. energy: 1.381 local terms energy: -143.131730 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -534.457203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.457203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.375158 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -148.561 Base-Backbone interact. energy: -0.123 local terms energy: -122.206380 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -37.930 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: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -524.242825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.242825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.859741 (E_RNA) where: Base-Base interactions energy: -391.085 where: short stacking energy: -135.280 Base-Backbone interact. energy: -1.932 local terms energy: -131.843652 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -535.168284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.168284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.554288 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -148.184 Base-Backbone interact. energy: 0.662 local terms energy: -135.959007 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -497.357695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.357695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.942598 (E_RNA) where: Base-Base interactions energy: -373.160 where: short stacking energy: -137.631 Base-Backbone interact. energy: -0.414 local terms energy: -125.367979 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -478.824506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.824506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.891307 (E_RNA) where: Base-Base interactions energy: -354.259 where: short stacking energy: -141.587 Base-Backbone interact. energy: 0.125 local terms energy: -129.756886 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.589756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.589756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.733279 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.027 local terms energy: -165.880555 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -603.721049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.721049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892752 (E_RNA) where: Base-Base interactions energy: -440.803 where: short stacking energy: -170.456 Base-Backbone interact. energy: -0.212 local terms energy: -162.877951 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -52.096 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -565.552683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.552683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.988827 (E_RNA) where: Base-Base interactions energy: -416.918 where: short stacking energy: -152.465 Base-Backbone interact. energy: -1.008 local terms energy: -148.062779 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -41.834 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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -550.243664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.243664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.216569 (E_RNA) where: Base-Base interactions energy: -401.682 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.875 local terms energy: -150.120985 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 1.973 (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: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -529.923875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.923875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.578062 (E_RNA) where: Base-Base interactions energy: -387.042 where: short stacking energy: -146.202 Base-Backbone interact. energy: 0.027 local terms energy: -143.562917 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -521.864926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.864926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.141824 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -142.350 Base-Backbone interact. energy: 1.461 local terms energy: -146.821377 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -529.016641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.016641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587651 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.052 local terms energy: -130.897871 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -39.605 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -533.602104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.602104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.396931 (E_RNA) where: Base-Base interactions energy: -393.031 where: short stacking energy: -144.102 Base-Backbone interact. energy: -1.212 local terms energy: -141.153889 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -44.622 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: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -497.600087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.353302 (E_RNA) where: Base-Base interactions energy: -388.225 where: short stacking energy: -137.316 Base-Backbone interact. energy: 1.788 local terms energy: -111.915521 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -484.656207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.656207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.939176 (E_RNA) where: Base-Base interactions energy: -383.438 where: short stacking energy: -130.234 Base-Backbone interact. energy: -0.491 local terms energy: -104.010433 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -609.299957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.299957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.628893 (E_RNA) where: Base-Base interactions energy: -441.076 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.000 local terms energy: -168.552780 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -29.440 tors. eta vs tors. theta energy: -49.594 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: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -599.303626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.303626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.402681 (E_RNA) where: Base-Base interactions energy: -442.363 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.297 local terms energy: -156.742856 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -562.988560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.988560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.960497 (E_RNA) where: Base-Base interactions energy: -418.504 where: short stacking energy: -154.240 Base-Backbone interact. energy: -0.803 local terms energy: -146.653627 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 2.972 (S_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: 272 Temperature: 1.050000 Total energy: -548.380591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.380591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.681612 (E_RNA) where: Base-Base interactions energy: -400.005 where: short stacking energy: -148.943 Base-Backbone interact. energy: 2.971 local terms energy: -153.916599 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -43.975 Dist. restrs. and SS energy: 2.301 (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: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -538.355143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.355143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.737764 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -146.255 Base-Backbone interact. energy: -0.072 local terms energy: -140.726270 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -43.362 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -527.799648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.799648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.233296 (E_RNA) where: Base-Base interactions energy: -391.365 where: short stacking energy: -144.007 Base-Backbone interact. energy: -0.329 local terms energy: -137.539595 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -532.344055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.344055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.967506 (E_RNA) where: Base-Base interactions energy: -393.027 where: short stacking energy: -143.273 Base-Backbone interact. energy: -2.884 local terms energy: -138.056185 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -42.614 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -534.137815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.137815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.000294 (E_RNA) where: Base-Base interactions energy: -397.034 where: short stacking energy: -144.096 Base-Backbone interact. energy: -0.794 local terms energy: -137.172935 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -38.807 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: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -513.578926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.578926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.303027 (E_RNA) where: Base-Base interactions energy: -381.290 where: short stacking energy: -138.336 Base-Backbone interact. energy: 2.639 local terms energy: -136.651346 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -36.367 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: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -501.972111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.972111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.625862 (E_RNA) where: Base-Base interactions energy: -380.699 where: short stacking energy: -144.221 Base-Backbone interact. energy: -0.084 local terms energy: -123.843472 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -613.778268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.778268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.124951 (E_RNA) where: Base-Base interactions energy: -449.921 where: short stacking energy: -174.923 Base-Backbone interact. energy: -0.003 local terms energy: -164.200662 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -580.745946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.745946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.510976 (E_RNA) where: Base-Base interactions energy: -425.030 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.380 local terms energy: -156.100287 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -42.623 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -596.070193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.248406 (E_RNA) where: Base-Base interactions energy: -440.709 where: short stacking energy: -169.620 Base-Backbone interact. energy: -0.159 local terms energy: -155.494861 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -547.788784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.788784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923565 (E_RNA) where: Base-Base interactions energy: -411.812 where: short stacking energy: -151.156 Base-Backbone interact. energy: 1.805 local terms energy: -138.915723 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -40.053 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: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -545.976710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.976710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.472950 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.425 local terms energy: -150.430938 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -41.482 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: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -537.186276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.792678 (E_RNA) where: Base-Base interactions energy: -393.252 where: short stacking energy: -152.418 Base-Backbone interact. energy: 0.230 local terms energy: -145.770983 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -39.941 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -524.691233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.691233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.807550 (E_RNA) where: Base-Base interactions energy: -390.194 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.453 local terms energy: -135.160602 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -520.905563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.905563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.181277 (E_RNA) where: Base-Base interactions energy: -393.716 where: short stacking energy: -144.650 Base-Backbone interact. energy: 0.174 local terms energy: -132.640005 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 5.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -504.207394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.207394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.392823 (E_RNA) where: Base-Base interactions energy: -382.429 where: short stacking energy: -138.390 Base-Backbone interact. energy: 2.218 local terms energy: -125.182044 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -36.247 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: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -485.358891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.358891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.857022 (E_RNA) where: Base-Base interactions energy: -366.697 where: short stacking energy: -138.625 Base-Backbone interact. energy: -0.941 local terms energy: -119.219473 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -578.099543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.099543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.438246 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -155.635 Base-Backbone interact. energy: 0.146 local terms energy: -151.250099 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -37.718 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -598.297548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.297548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.493781 (E_RNA) where: Base-Base interactions energy: -436.544 where: short stacking energy: -165.418 Base-Backbone interact. energy: -0.000 local terms energy: -161.949109 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -587.721613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.721613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.841188 (E_RNA) where: Base-Base interactions energy: -432.832 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.001 local terms energy: -155.007839 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -554.765930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.765930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.532392 (E_RNA) where: Base-Base interactions energy: -411.905 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.313 local terms energy: -143.313932 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -554.226463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.226463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.627793 (E_RNA) where: Base-Base interactions energy: -410.835 where: short stacking energy: -152.584 Base-Backbone interact. energy: -1.152 local terms energy: -142.641561 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -545.515981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.515981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.327532 (E_RNA) where: Base-Base interactions energy: -408.036 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.329 local terms energy: -140.963127 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -520.270101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.270101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.828379 (E_RNA) where: Base-Base interactions energy: -383.518 where: short stacking energy: -137.961 Base-Backbone interact. energy: -0.060 local terms energy: -137.250386 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -29.574 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -507.440076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.440076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515427 (E_RNA) where: Base-Base interactions energy: -380.549 where: short stacking energy: -140.847 Base-Backbone interact. energy: 2.588 local terms energy: -130.554996 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -39.071 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -499.362997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.362997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.240600 (E_RNA) where: Base-Base interactions energy: -374.316 where: short stacking energy: -134.165 Base-Backbone interact. energy: 1.401 local terms energy: -128.325865 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -502.212458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.212458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.250274 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -142.479 Base-Backbone interact. energy: -1.068 local terms energy: -121.745688 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -583.724092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.724092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.738972 (E_RNA) where: Base-Base interactions energy: -429.404 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.838 local terms energy: -154.497327 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -41.541 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -601.751830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.751830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.864179 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.001 local terms energy: -159.240405 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -608.528578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.528578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.642734 (E_RNA) where: Base-Base interactions energy: -441.016 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.000 local terms energy: -167.626644 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -557.055934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.055934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.228110 (E_RNA) where: Base-Base interactions energy: -412.800 where: short stacking energy: -149.613 Base-Backbone interact. energy: 2.117 local terms energy: -146.545709 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -552.912942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.912942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.195805 (E_RNA) where: Base-Base interactions energy: -404.371 where: short stacking energy: -146.102 Base-Backbone interact. energy: 0.414 local terms energy: -149.238993 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -40.200 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -531.585210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.585210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.289924 (E_RNA) where: Base-Base interactions energy: -391.031 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.143 local terms energy: -141.115286 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -533.088248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.088248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.656229 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -145.913 Base-Backbone interact. energy: 0.349 local terms energy: -136.154450 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -39.801 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: 8, replica: 6 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -505.217171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.217171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.470172 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.171 local terms energy: -132.127626 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -507.450374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.450374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.814849 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -141.441 Base-Backbone interact. energy: -1.910 local terms energy: -127.899898 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -487.718089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.718089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.016502 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -141.931 Base-Backbone interact. energy: 0.430 local terms energy: -118.543084 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -603.872757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.973152 (E_RNA) where: Base-Base interactions energy: -435.297 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.197 local terms energy: -168.478923 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -575.747809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.747809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.865768 (E_RNA) where: Base-Base interactions energy: -422.337 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.229 local terms energy: -154.299922 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -40.966 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: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -602.922040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.149456 (E_RNA) where: Base-Base interactions energy: -436.579 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.003 local terms energy: -166.567524 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -52.268 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -568.369712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.369712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.716879 (E_RNA) where: Base-Base interactions energy: -416.543 where: short stacking energy: -154.222 Base-Backbone interact. energy: 0.491 local terms energy: -152.665664 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -39.684 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: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -543.178237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.178237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.566343 (E_RNA) where: Base-Base interactions energy: -392.609 where: short stacking energy: -134.786 Base-Backbone interact. energy: -1.602 local terms energy: -149.720785 where: bonds (distance) C4'-P energy: -31.008 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -534.962007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.962007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.676174 (E_RNA) where: Base-Base interactions energy: -405.175 where: short stacking energy: -148.792 Base-Backbone interact. energy: -0.317 local terms energy: -131.183887 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -41.175 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -533.355873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.355873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.433307 (E_RNA) where: Base-Base interactions energy: -398.758 where: short stacking energy: -145.942 Base-Backbone interact. energy: 1.839 local terms energy: -137.514669 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -41.326 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: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -523.956797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.956797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.041053 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -141.281 Base-Backbone interact. energy: -0.375 local terms energy: -136.508807 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -39.773 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: 276 Temperature: 1.300000 Total energy: -489.927712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.927712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.606692 (E_RNA) where: Base-Base interactions energy: -357.170 where: short stacking energy: -135.060 Base-Backbone interact. energy: -0.082 local terms energy: -135.354933 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -500.824873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.824873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.102642 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -138.016 Base-Backbone interact. energy: -1.052 local terms energy: -138.497305 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -605.122847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.122847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.336505 (E_RNA) where: Base-Base interactions energy: -438.793 where: short stacking energy: -169.589 Base-Backbone interact. energy: -0.239 local terms energy: -166.304383 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -603.070382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.070382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.556378 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -168.717 Base-Backbone interact. energy: -0.293 local terms energy: -167.258847 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -50.802 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -559.140298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.140298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.668474 (E_RNA) where: Base-Base interactions energy: -411.356 where: short stacking energy: -148.291 Base-Backbone interact. energy: 0.384 local terms energy: -148.696509 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -39.719 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: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -547.297768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.297768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.951125 (E_RNA) where: Base-Base interactions energy: -391.399 where: short stacking energy: -141.684 Base-Backbone interact. energy: -1.184 local terms energy: -156.107787 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -556.114837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.114837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098152 (E_RNA) where: Base-Base interactions energy: -402.369 where: short stacking energy: -144.132 Base-Backbone interact. energy: 2.448 local terms energy: -157.176660 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -40.462 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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -524.587900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.587900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.779066 (E_RNA) where: Base-Base interactions energy: -393.376 where: short stacking energy: -143.302 Base-Backbone interact. energy: 1.382 local terms energy: -133.785634 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -534.101033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.101033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.009576 (E_RNA) where: Base-Base interactions energy: -392.455 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.512 local terms energy: -142.043318 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -42.638 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: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -510.682678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.682678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.705114 (E_RNA) where: Base-Base interactions energy: -391.390 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.232 local terms energy: -120.082972 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -37.791 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: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -510.234298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.234298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.466949 (E_RNA) where: Base-Base interactions energy: -375.874 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.473 local terms energy: -135.120151 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -487.743279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.743279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.025903 (E_RNA) where: Base-Base interactions energy: -365.539 where: short stacking energy: -132.898 Base-Backbone interact. energy: 2.447 local terms energy: -130.934468 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -37.807 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: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.172707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.172707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.390307 (E_RNA) where: Base-Base interactions energy: -450.006 where: short stacking energy: -175.428 Base-Backbone interact. energy: -0.001 local terms energy: -158.434606 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -594.262575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.262575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.738818 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -157.971 Base-Backbone interact. energy: -0.001 local terms energy: -161.493665 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -555.618354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.618354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342003 (E_RNA) where: Base-Base interactions energy: -407.138 where: short stacking energy: -147.514 Base-Backbone interact. energy: -1.605 local terms energy: -147.599171 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -39.235 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: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -559.560549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.560549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.006805 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -140.720 Base-Backbone interact. energy: 0.256 local terms energy: -155.499337 where: bonds (distance) C4'-P energy: -33.607 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -541.886002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.886002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.219957 (E_RNA) where: Base-Base interactions energy: -417.918 where: short stacking energy: -144.165 Base-Backbone interact. energy: 4.713 local terms energy: -129.015031 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -39.679 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: 278 Temperature: 1.150000 Total energy: -554.714171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.714171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.258901 (E_RNA) where: Base-Base interactions energy: -409.477 where: short stacking energy: -146.751 Base-Backbone interact. energy: -1.771 local terms energy: -144.010993 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -536.258015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.258015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.778344 (E_RNA) where: Base-Base interactions energy: -397.921 where: short stacking energy: -149.037 Base-Backbone interact. energy: 0.717 local terms energy: -141.573884 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 2.520 (S_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: 278 Temperature: 1.250000 Total energy: -496.500066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.500066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.214726 (E_RNA) where: Base-Base interactions energy: -363.109 where: short stacking energy: -137.481 Base-Backbone interact. energy: 0.123 local terms energy: -137.228542 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -516.433664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.433664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.441461 (E_RNA) where: Base-Base interactions energy: -397.639 where: short stacking energy: -142.272 Base-Backbone interact. energy: 0.495 local terms energy: -121.297059 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -42.403 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: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -484.700514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.700514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.720794 (E_RNA) where: Base-Base interactions energy: -362.933 where: short stacking energy: -129.298 Base-Backbone interact. energy: -1.203 local terms energy: -125.584172 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -39.509 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -614.135921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.135921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.240364 (E_RNA) where: Base-Base interactions energy: -443.240 where: short stacking energy: -170.044 Base-Backbone interact. energy: -0.124 local terms energy: -170.876422 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -34.314 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -51.831 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -593.914542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.914542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.063103 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.009 local terms energy: -170.335008 where: bonds (distance) C4'-P energy: -32.249 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -560.494953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.494953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.236415 (E_RNA) where: Base-Base interactions energy: -414.039 where: short stacking energy: -149.650 Base-Backbone interact. energy: -1.177 local terms energy: -146.020533 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -38.897 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: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -556.077210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.077210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.682379 (E_RNA) where: Base-Base interactions energy: -411.602 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.750 local terms energy: -145.329684 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -40.172 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: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -549.762255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.762255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.636521 (E_RNA) where: Base-Base interactions energy: -408.228 where: short stacking energy: -144.905 Base-Backbone interact. energy: 1.868 local terms energy: -144.276399 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -552.199255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.199255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.385665 (E_RNA) where: Base-Base interactions energy: -407.408 where: short stacking energy: -149.714 Base-Backbone interact. energy: 1.461 local terms energy: -147.438958 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -39.421 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: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -519.412630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.412630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.520310 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -136.810 Base-Backbone interact. energy: 1.847 local terms energy: -139.216194 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -39.854 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: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -529.708668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.708668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.404802 (E_RNA) where: Base-Base interactions energy: -393.069 where: short stacking energy: -148.116 Base-Backbone interact. energy: 0.366 local terms energy: -138.701062 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 1.696 (S_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: 279 Temperature: 1.300000 Total energy: -505.866127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.866127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.697064 (E_RNA) where: Base-Base interactions energy: -376.993 where: short stacking energy: -140.997 Base-Backbone interact. energy: 1.187 local terms energy: -131.890963 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 1.831 (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: 279 Temperature: 1.350000 Total energy: -493.471192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.471192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.050321 (E_RNA) where: Base-Base interactions energy: -378.927 where: short stacking energy: -136.975 Base-Backbone interact. energy: 0.527 local terms energy: -122.650717 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -613.274577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.274577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.552261 (E_RNA) where: Base-Base interactions energy: -448.084 where: short stacking energy: -174.095 Base-Backbone interact. energy: -0.001 local terms energy: -165.467527 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -36.773 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -601.873015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.873015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.478993 (E_RNA) where: Base-Base interactions energy: -434.701 where: short stacking energy: -168.851 Base-Backbone interact. energy: -0.009 local terms energy: -167.769171 where: bonds (distance) C4'-P energy: -31.119 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -558.430391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.430391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.566745 (E_RNA) where: Base-Base interactions energy: -417.125 where: short stacking energy: -155.288 Base-Backbone interact. energy: 2.925 local terms energy: -145.366543 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -41.131 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -552.435239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.435239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.445695 (E_RNA) where: Base-Base interactions energy: -414.665 where: short stacking energy: -149.449 Base-Backbone interact. energy: 3.214 local terms energy: -142.591372 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -538.456841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.456841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.771987 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.696 local terms energy: -133.360109 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -20.428 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -533.039511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.039511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.633209 (E_RNA) where: Base-Base interactions energy: -405.117 where: short stacking energy: -149.452 Base-Backbone interact. energy: 0.356 local terms energy: -129.871792 where: bonds (distance) C4'-P energy: -16.700 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 1.594 (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: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -528.593214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.576278 (E_RNA) where: Base-Base interactions energy: -396.428 where: short stacking energy: -145.530 Base-Backbone interact. energy: 1.255 local terms energy: -137.403123 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 3.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -534.565186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.565186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.906803 (E_RNA) where: Base-Base interactions energy: -383.199 where: short stacking energy: -138.288 Base-Backbone interact. energy: -0.703 local terms energy: -153.004929 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -39.666 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: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -519.586646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.586646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.617760 (E_RNA) where: Base-Base interactions energy: -386.371 where: short stacking energy: -136.777 Base-Backbone interact. energy: -0.220 local terms energy: -135.026341 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -488.559012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.559012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.730085 (E_RNA) where: Base-Base interactions energy: -368.770 where: short stacking energy: -140.712 Base-Backbone interact. energy: -0.540 local terms energy: -124.419586 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 5.171 (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: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -610.895300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.895300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.189281 (E_RNA) where: Base-Base interactions energy: -445.195 where: short stacking energy: -169.809 Base-Backbone interact. energy: -0.002 local terms energy: -166.130116 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -36.156 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -601.119775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.119775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.373970 (E_RNA) where: Base-Base interactions energy: -433.301 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.001 local terms energy: -168.072660 where: bonds (distance) C4'-P energy: -29.898 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -562.813778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.813778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.131800 (E_RNA) where: Base-Base interactions energy: -420.145 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.694 local terms energy: -143.292406 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -556.497705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.497705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.933296 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -144.146 Base-Backbone interact. energy: 1.142 local terms energy: -149.675200 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -548.535768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.952832 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -153.559 Base-Backbone interact. energy: -0.115 local terms energy: -145.426683 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -36.939 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: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -518.669324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.669324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.414209 (E_RNA) where: Base-Base interactions energy: -398.570 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.603 local terms energy: -120.241003 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -540.931745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.931745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.458233 (E_RNA) where: Base-Base interactions energy: -409.375 where: short stacking energy: -146.101 Base-Backbone interact. energy: -1.130 local terms energy: -130.952601 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -517.317369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.317369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.462809 (E_RNA) where: Base-Base interactions energy: -387.180 where: short stacking energy: -142.949 Base-Backbone interact. energy: 2.426 local terms energy: -133.709098 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -480.768570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.768570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.820570 (E_RNA) where: Base-Base interactions energy: -363.485 where: short stacking energy: -131.825 Base-Backbone interact. energy: -0.547 local terms energy: -118.788364 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -482.263783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.263783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.024024 (E_RNA) where: Base-Base interactions energy: -356.382 where: short stacking energy: -123.024 Base-Backbone interact. energy: -1.030 local terms energy: -126.024217 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -608.668089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.668089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.933130 (E_RNA) where: Base-Base interactions energy: -449.577 where: short stacking energy: -173.397 Base-Backbone interact. energy: -0.004 local terms energy: -159.351735 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.019 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: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -607.814229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.814229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.896819 (E_RNA) where: Base-Base interactions energy: -441.206 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.013 local terms energy: -166.993596 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.083 (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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -567.127427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.127427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.497057 (E_RNA) where: Base-Base interactions energy: -417.577 where: short stacking energy: -150.930 Base-Backbone interact. energy: 1.966 local terms energy: -152.885267 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -554.143603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.143603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258777 (E_RNA) where: Base-Base interactions energy: -419.822 where: short stacking energy: -154.061 Base-Backbone interact. energy: 1.936 local terms energy: -136.372639 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -528.502151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.502151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.342778 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -146.664 Base-Backbone interact. energy: -0.782 local terms energy: -138.068760 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 2.841 (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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -538.203008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.203008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.606790 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -145.508 Base-Backbone interact. energy: 1.303 local terms energy: -136.416775 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -39.633 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -531.089106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.089106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.266604 (E_RNA) where: Base-Base interactions energy: -398.781 where: short stacking energy: -139.991 Base-Backbone interact. energy: -0.196 local terms energy: -136.290118 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 4.177 (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: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -515.426554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.426554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.597302 (E_RNA) where: Base-Base interactions energy: -389.064 where: short stacking energy: -146.446 Base-Backbone interact. energy: 1.215 local terms energy: -128.748722 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -492.770155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.770155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.684161 (E_RNA) where: Base-Base interactions energy: -367.253 where: short stacking energy: -135.868 Base-Backbone interact. energy: -1.846 local terms energy: -127.585157 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -35.983 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: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -481.818339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.818339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.952706 (E_RNA) where: Base-Base interactions energy: -365.221 where: short stacking energy: -132.127 Base-Backbone interact. energy: -0.369 local terms energy: -119.511426 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -613.312072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.312072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.464335 (E_RNA) where: Base-Base interactions energy: -448.643 where: short stacking energy: -174.248 Base-Backbone interact. energy: -0.017 local terms energy: -164.804194 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -50.773 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: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -601.548632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.548632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.595766 (E_RNA) where: Base-Base interactions energy: -442.205 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.246 local terms energy: -159.144816 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -564.519828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.519828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.938805 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -147.583 Base-Backbone interact. energy: -1.261 local terms energy: -146.276889 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -41.109 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: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -537.507646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.507646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.699368 (E_RNA) where: Base-Base interactions energy: -394.100 where: short stacking energy: -140.935 Base-Backbone interact. energy: -1.039 local terms energy: -142.559820 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -41.641 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -547.270776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.270776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.755322 (E_RNA) where: Base-Base interactions energy: -410.565 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.647 local terms energy: -136.543338 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -39.938 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -527.673819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.673819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.273766 (E_RNA) where: Base-Base interactions energy: -393.688 where: short stacking energy: -145.510 Base-Backbone interact. energy: -1.476 local terms energy: -135.109705 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -524.999191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.999191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.796906 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -131.726 Base-Backbone interact. energy: 0.795 local terms energy: -141.057915 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -40.582 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: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -503.616853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.616853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.261616 (E_RNA) where: Base-Base interactions energy: -382.314 where: short stacking energy: -144.130 Base-Backbone interact. energy: -0.961 local terms energy: -125.402886 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -40.130 Dist. restrs. and SS energy: 4.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -522.108944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.108944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.854477 (E_RNA) where: Base-Base interactions energy: -390.875 where: short stacking energy: -147.285 Base-Backbone interact. energy: 0.548 local terms energy: -132.527564 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -39.669 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -482.782010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.782010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842152 (E_RNA) where: Base-Base interactions energy: -375.250 where: short stacking energy: -134.154 Base-Backbone interact. energy: 2.819 local terms energy: -115.410403 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 5.060 (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: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -606.513317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.513317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.637641 (E_RNA) where: Base-Base interactions energy: -443.836 where: short stacking energy: -161.853 Base-Backbone interact. energy: -0.005 local terms energy: -162.797425 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -32.680 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -49.875 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -608.165594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.165594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.341267 (E_RNA) where: Base-Base interactions energy: -443.572 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.201 local terms energy: -164.764878 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -567.772886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413461 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -159.133 Base-Backbone interact. energy: -1.273 local terms energy: -150.903035 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -40.806 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: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -565.798632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.798632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397241 (E_RNA) where: Base-Base interactions energy: -410.861 where: short stacking energy: -148.774 Base-Backbone interact. energy: -1.109 local terms energy: -154.427892 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -43.284 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -538.478778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.478778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.485842 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -143.563 Base-Backbone interact. energy: 1.618 local terms energy: -139.584835 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -38.247 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: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -541.067992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.067992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.632028 (E_RNA) where: Base-Base interactions energy: -393.849 where: short stacking energy: -144.988 Base-Backbone interact. energy: 0.221 local terms energy: -148.003689 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -41.027 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: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -513.651964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.651964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.414912 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -143.263 Base-Backbone interact. energy: -1.322 local terms energy: -132.612794 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -519.696369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.696369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.380530 (E_RNA) where: Base-Base interactions energy: -373.441 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.354 local terms energy: -147.585130 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -40.277 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -507.356813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.356813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.651559 (E_RNA) where: Base-Base interactions energy: -387.444 where: short stacking energy: -141.805 Base-Backbone interact. energy: -0.628 local terms energy: -120.578948 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -38.111 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: 8 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -485.874429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.874429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.690890 (E_RNA) where: Base-Base interactions energy: -360.599 where: short stacking energy: -141.105 Base-Backbone interact. energy: -0.278 local terms energy: -128.814039 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 3.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -602.431137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.431137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.522537 (E_RNA) where: Base-Base interactions energy: -434.933 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.122 local terms energy: -167.467392 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -600.998840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.998840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.230544 (E_RNA) where: Base-Base interactions energy: -442.172 where: short stacking energy: -167.581 Base-Backbone interact. energy: -0.001 local terms energy: -159.056875 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -557.498867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.498867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862359 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -151.833 Base-Backbone interact. energy: 1.345 local terms energy: -150.239567 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -42.319 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: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -551.097840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.097840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.698210 (E_RNA) where: Base-Base interactions energy: -410.894 where: short stacking energy: -149.208 Base-Backbone interact. energy: 1.750 local terms energy: -142.554141 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -550.705159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.715670 (E_RNA) where: Base-Base interactions energy: -417.662 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.008 local terms energy: -134.045926 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -536.253507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.253507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.795022 (E_RNA) where: Base-Base interactions energy: -393.760 where: short stacking energy: -143.530 Base-Backbone interact. energy: -1.238 local terms energy: -141.796331 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -25.006 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -522.317480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.317480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.833562 (E_RNA) where: Base-Base interactions energy: -386.455 where: short stacking energy: -142.940 Base-Backbone interact. energy: 0.867 local terms energy: -140.314627 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -522.882908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.882908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.031783 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -145.255 Base-Backbone interact. energy: -0.102 local terms energy: -122.296971 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -38.306 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -509.553412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.553412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.404383 (E_RNA) where: Base-Base interactions energy: -388.914 where: short stacking energy: -140.322 Base-Backbone interact. energy: 1.813 local terms energy: -123.480812 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -505.789685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.789685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.962992 (E_RNA) where: Base-Base interactions energy: -379.448 where: short stacking energy: -139.506 Base-Backbone interact. energy: -0.147 local terms energy: -131.368430 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -608.599405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.599405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.826004 (E_RNA) where: Base-Base interactions energy: -444.111 where: short stacking energy: -170.317 Base-Backbone interact. energy: -0.002 local terms energy: -164.713176 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -603.969060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.969060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.033892 (E_RNA) where: Base-Base interactions energy: -436.511 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.000 local terms energy: -167.522947 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -569.879352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.879352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.273737 (E_RNA) where: Base-Base interactions energy: -435.198 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.162 local terms energy: -134.914246 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -38.545 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -550.959854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.959854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.788147 (E_RNA) where: Base-Base interactions energy: -410.942 where: short stacking energy: -152.366 Base-Backbone interact. energy: 6.080 local terms energy: -146.926578 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -42.689 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: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -544.381179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.381179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.216499 (E_RNA) where: Base-Base interactions energy: -404.342 where: short stacking energy: -149.571 Base-Backbone interact. energy: 1.192 local terms energy: -142.066385 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -40.740 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: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -546.262642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.262642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.576816 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -147.711 Base-Backbone interact. energy: -0.474 local terms energy: -146.265014 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -42.134 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -534.435262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.435262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.130011 (E_RNA) where: Base-Base interactions energy: -392.853 where: short stacking energy: -149.466 Base-Backbone interact. energy: 1.200 local terms energy: -145.600050 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -518.274502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.274502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.898591 (E_RNA) where: Base-Base interactions energy: -388.246 where: short stacking energy: -140.627 Base-Backbone interact. energy: 0.140 local terms energy: -131.792721 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -40.681 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -499.833132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.833132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.020069 (E_RNA) where: Base-Base interactions energy: -370.987 where: short stacking energy: -135.254 Base-Backbone interact. energy: -0.120 local terms energy: -131.912670 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -509.404065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.404065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.467209 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -138.104 Base-Backbone interact. energy: 1.661 local terms energy: -126.653352 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -40.053 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: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -608.843410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.843410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.062640 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -167.321 Base-Backbone interact. energy: -0.026 local terms energy: -169.955271 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -52.702 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -599.110584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.110584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.391135 (E_RNA) where: Base-Base interactions energy: -435.147 where: short stacking energy: -170.694 Base-Backbone interact. energy: -0.122 local terms energy: -164.121609 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -551.100153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.100153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478677 (E_RNA) where: Base-Base interactions energy: -402.950 where: short stacking energy: -145.658 Base-Backbone interact. energy: 0.520 local terms energy: -150.049030 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -38.372 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: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -545.005688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.005688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.667752 (E_RNA) where: Base-Base interactions energy: -405.547 where: short stacking energy: -150.571 Base-Backbone interact. energy: 1.272 local terms energy: -144.392378 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -541.097045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.097045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.867675 (E_RNA) where: Base-Base interactions energy: -403.551 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.310 local terms energy: -138.007066 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -39.314 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: 287 Temperature: 1.150000 Total energy: -543.860962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.860962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.767274 (E_RNA) where: Base-Base interactions energy: -391.257 where: short stacking energy: -134.056 Base-Backbone interact. energy: -1.021 local terms energy: -152.952547 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -40.724 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -525.945917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.945917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.684341 (E_RNA) where: Base-Base interactions energy: -401.028 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.915 local terms energy: -127.741597 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -539.521693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.521693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.277406 (E_RNA) where: Base-Base interactions energy: -394.814 where: short stacking energy: -147.073 Base-Backbone interact. energy: 0.017 local terms energy: -145.480923 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -41.656 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: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -516.897853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.897853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.810490 (E_RNA) where: Base-Base interactions energy: -398.707 where: short stacking energy: -149.366 Base-Backbone interact. energy: -0.335 local terms energy: -120.768372 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -503.801471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.801471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.237281 (E_RNA) where: Base-Base interactions energy: -370.807 where: short stacking energy: -135.653 Base-Backbone interact. energy: -0.054 local terms energy: -133.376107 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -38.894 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: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -606.782537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.782537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.004439 (E_RNA) where: Base-Base interactions energy: -444.755 where: short stacking energy: -168.152 Base-Backbone interact. energy: -0.289 local terms energy: -161.960444 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -50.774 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -596.411790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.411790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.496478 (E_RNA) where: Base-Base interactions energy: -433.215 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.000 local terms energy: -163.638222 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -560.709961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.709961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014262 (E_RNA) where: Base-Base interactions energy: -418.398 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.111 local terms energy: -142.505660 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -41.123 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -548.159806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.159806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.411751 (E_RNA) where: Base-Base interactions energy: -409.621 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.420 local terms energy: -138.370942 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -538.237360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.237360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.993745 (E_RNA) where: Base-Base interactions energy: -389.990 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.251 local terms energy: -148.753664 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -42.572 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -545.717088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.717088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.373392 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -143.001 Base-Backbone interact. energy: -0.819 local terms energy: -139.467754 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -40.612 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: 7, replica: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -548.623426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.623426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.082018 (E_RNA) where: Base-Base interactions energy: -394.029 where: short stacking energy: -135.512 Base-Backbone interact. energy: -0.051 local terms energy: -155.002200 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -40.892 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: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -526.165289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.165289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.928073 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -141.105 Base-Backbone interact. energy: -0.610 local terms energy: -127.570644 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -513.528551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.528551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.028982 (E_RNA) where: Base-Base interactions energy: -381.918 where: short stacking energy: -136.850 Base-Backbone interact. energy: -0.786 local terms energy: -132.324538 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -37.166 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: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -510.879552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.879552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.217571 (E_RNA) where: Base-Base interactions energy: -389.618 where: short stacking energy: -142.640 Base-Backbone interact. energy: -1.172 local terms energy: -120.427229 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -39.463 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: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -612.484321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.484321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.587177 (E_RNA) where: Base-Base interactions energy: -441.577 where: short stacking energy: -167.173 Base-Backbone interact. energy: -0.003 local terms energy: -171.105657 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -36.850 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -568.632516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.632516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.070565 (E_RNA) where: Base-Base interactions energy: -412.769 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.840 local terms energy: -156.461468 where: bonds (distance) C4'-P energy: -31.668 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -43.863 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: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -594.928938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.928938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.957794 (E_RNA) where: Base-Base interactions energy: -435.656 where: short stacking energy: -171.111 Base-Backbone interact. energy: -0.009 local terms energy: -159.292443 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -52.061 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -560.776410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.776410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.369023 (E_RNA) where: Base-Base interactions energy: -411.921 where: short stacking energy: -153.339 Base-Backbone interact. energy: -1.780 local terms energy: -151.971262 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -549.717932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.717932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.082865 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.087 local terms energy: -145.108672 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -40.583 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -548.900061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.900061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.490275 (E_RNA) where: Base-Base interactions energy: -401.296 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.412 local terms energy: -147.782158 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -528.209321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.209321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.615533 (E_RNA) where: Base-Base interactions energy: -395.501 where: short stacking energy: -150.546 Base-Backbone interact. energy: -0.702 local terms energy: -133.412170 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -519.054383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.054383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.668116 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -139.343 Base-Backbone interact. energy: 0.407 local terms energy: -137.712991 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.570 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: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -497.274170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.274170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.497927 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -136.659 Base-Backbone interact. energy: -1.687 local terms energy: -133.628927 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 3.224 (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: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -483.066117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.066117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.675379 (E_RNA) where: Base-Base interactions energy: -363.326 where: short stacking energy: -140.382 Base-Backbone interact. energy: -0.804 local terms energy: -121.545830 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -605.289463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.289463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.469036 (E_RNA) where: Base-Base interactions energy: -445.769 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.001 local terms energy: -159.698850 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -574.112823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.112823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.402005 (E_RNA) where: Base-Base interactions energy: -421.046 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.300 local terms energy: -153.055888 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -41.696 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: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -604.700832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.700832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.909750 (E_RNA) where: Base-Base interactions energy: -441.486 where: short stacking energy: -163.293 Base-Backbone interact. energy: -0.001 local terms energy: -163.423555 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -553.996312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.996312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.605776 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -147.745 Base-Backbone interact. energy: 0.205 local terms energy: -142.698377 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -37.993 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -551.370317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.370317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865284 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -147.512 Base-Backbone interact. energy: 2.140 local terms energy: -153.208038 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 1.495 (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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -536.704329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.704329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.437305 (E_RNA) where: Base-Base interactions energy: -397.521 where: short stacking energy: -142.923 Base-Backbone interact. energy: 3.980 local terms energy: -143.896433 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -37.245 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -546.942266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.942266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.806668 (E_RNA) where: Base-Base interactions energy: -404.422 where: short stacking energy: -154.671 Base-Backbone interact. energy: 0.058 local terms energy: -143.442579 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -522.215973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.215973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.062495 (E_RNA) where: Base-Base interactions energy: -390.655 where: short stacking energy: -141.096 Base-Backbone interact. energy: 0.755 local terms energy: -134.162412 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -39.302 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -502.463813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.463813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.188010 (E_RNA) where: Base-Base interactions energy: -375.804 where: short stacking energy: -133.010 Base-Backbone interact. energy: 0.569 local terms energy: -129.952894 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -38.791 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: 10, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -488.705836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.705836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.609732 (E_RNA) where: Base-Base interactions energy: -369.194 where: short stacking energy: -134.537 Base-Backbone interact. energy: -0.402 local terms energy: -126.012831 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -38.416 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: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -604.046930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.046930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.143246 (E_RNA) where: Base-Base interactions energy: -434.492 where: short stacking energy: -168.243 Base-Backbone interact. energy: -0.576 local terms energy: -169.075401 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -594.020033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.020033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.085177 (E_RNA) where: Base-Base interactions energy: -435.649 where: short stacking energy: -166.346 Base-Backbone interact. energy: -0.001 local terms energy: -158.434710 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -564.745913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.745913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.030131 (E_RNA) where: Base-Base interactions energy: -419.151 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.538 local terms energy: -145.340612 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -41.144 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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -552.843085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.629159 (E_RNA) where: Base-Base interactions energy: -410.054 where: short stacking energy: -146.718 Base-Backbone interact. energy: 0.189 local terms energy: -146.346513 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -536.057412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.409292 (E_RNA) where: Base-Base interactions energy: -401.890 where: short stacking energy: -145.809 Base-Backbone interact. energy: 1.362 local terms energy: -135.880849 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -538.178068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.178068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408208 (E_RNA) where: Base-Base interactions energy: -395.730 where: short stacking energy: -137.957 Base-Backbone interact. energy: -0.440 local terms energy: -142.238609 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -40.267 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -533.413350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.413350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.038389 (E_RNA) where: Base-Base interactions energy: -405.474 where: short stacking energy: -149.486 Base-Backbone interact. energy: 2.458 local terms energy: -131.022304 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -40.045 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: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -528.187167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.187167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.941710 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -138.843 Base-Backbone interact. energy: -1.225 local terms energy: -130.862994 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -11.944 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -40.856 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -512.439327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.439327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.145368 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -143.984 Base-Backbone interact. energy: 1.623 local terms energy: -126.109253 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -482.498328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.498328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.326408 (E_RNA) where: Base-Base interactions energy: -353.595 where: short stacking energy: -124.272 Base-Backbone interact. energy: 0.123 local terms energy: -130.853783 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -34.014 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: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -594.893628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.893628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899245 (E_RNA) where: Base-Base interactions energy: -447.102 where: short stacking energy: -168.051 Base-Backbone interact. energy: -0.001 local terms energy: -147.796217 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -598.502906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.502906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.797149 (E_RNA) where: Base-Base interactions energy: -431.326 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.001 local terms energy: -167.469309 where: bonds (distance) C4'-P energy: -32.506 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -562.729746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.729746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.312173 (E_RNA) where: Base-Base interactions energy: -417.996 where: short stacking energy: -153.787 Base-Backbone interact. energy: 1.384 local terms energy: -148.192163 where: bonds (distance) C4'-P energy: -27.085 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -562.629462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.629462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596335 (E_RNA) where: Base-Base interactions energy: -410.402 where: short stacking energy: -148.942 Base-Backbone interact. energy: 1.064 local terms energy: -154.258682 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -41.630 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: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -543.657108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.657108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.932997 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.657 local terms energy: -131.806431 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -541.320373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.320373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.040164 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -147.317 Base-Backbone interact. energy: 0.528 local terms energy: -143.628201 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -536.939313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.464905 (E_RNA) where: Base-Base interactions energy: -392.883 where: short stacking energy: -148.045 Base-Backbone interact. energy: -1.748 local terms energy: -142.833585 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -510.654448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.654448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.041024 (E_RNA) where: Base-Base interactions energy: -387.172 where: short stacking energy: -138.698 Base-Backbone interact. energy: 2.719 local terms energy: -127.588228 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -496.710794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.710794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.155533 (E_RNA) where: Base-Base interactions energy: -379.875 where: short stacking energy: -134.951 Base-Backbone interact. energy: 1.809 local terms energy: -119.090333 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -489.953470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.953470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.571079 (E_RNA) where: Base-Base interactions energy: -367.574 where: short stacking energy: -132.325 Base-Backbone interact. energy: -0.784 local terms energy: -123.306904 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -604.293841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.293841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.387578 (E_RNA) where: Base-Base interactions energy: -438.670 where: short stacking energy: -170.264 Base-Backbone interact. energy: -0.219 local terms energy: -165.498564 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -604.370097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.370097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.481543 (E_RNA) where: Base-Base interactions energy: -437.274 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.002 local terms energy: -167.206157 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -47.458 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: 293 Temperature: 1.000000 Total energy: -569.391484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.391484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.636703 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -153.930 Base-Backbone interact. energy: -1.073 local terms energy: -143.634543 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -25.705 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -560.748576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.748576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.057183 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -147.524 Base-Backbone interact. energy: -0.932 local terms energy: -150.029983 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -41.216 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: 293 Temperature: 1.100000 Total energy: -558.927021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.927021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.546537 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -152.324 Base-Backbone interact. energy: 2.273 local terms energy: -143.690496 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -40.718 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: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -542.032641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.032641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.497268 (E_RNA) where: Base-Base interactions energy: -404.222 where: short stacking energy: -157.773 Base-Backbone interact. energy: 0.707 local terms energy: -139.982096 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -38.840 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: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -541.003476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.003476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.726128 (E_RNA) where: Base-Base interactions energy: -396.924 where: short stacking energy: -150.895 Base-Backbone interact. energy: 0.009 local terms energy: -144.811385 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -518.935176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.935176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.653653 (E_RNA) where: Base-Base interactions energy: -389.333 where: short stacking energy: -141.699 Base-Backbone interact. energy: -0.366 local terms energy: -129.954420 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -29.757 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -37.749 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: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -511.922389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.922389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.822719 (E_RNA) where: Base-Base interactions energy: -391.773 where: short stacking energy: -144.125 Base-Backbone interact. energy: -0.015 local terms energy: -121.034621 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -524.885213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.885213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.415376 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -142.878 Base-Backbone interact. energy: -2.437 local terms energy: -131.679982 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -599.766247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.766247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.869616 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -166.235 Base-Backbone interact. energy: -0.001 local terms energy: -163.490874 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -599.984970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.984970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.168608 (E_RNA) where: Base-Base interactions energy: -439.397 where: short stacking energy: -168.617 Base-Backbone interact. energy: -0.239 local terms energy: -160.533325 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -559.802272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.825969 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.688 local terms energy: -151.696879 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -41.234 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: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -555.385294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.385294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.537497 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.673 local terms energy: -141.898358 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -553.767059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.767059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.205629 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -143.727 Base-Backbone interact. energy: -0.486 local terms energy: -153.230028 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -39.530 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: 6, replica: 6 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -534.183259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.183259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.006805 (E_RNA) where: Base-Base interactions energy: -399.462 where: short stacking energy: -149.986 Base-Backbone interact. energy: 0.060 local terms energy: -135.604176 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -41.444 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: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -535.393365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.393365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.127343 (E_RNA) where: Base-Base interactions energy: -405.565 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.041 local terms energy: -130.522009 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -37.649 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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -526.845828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.845828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.507867 (E_RNA) where: Base-Base interactions energy: -394.565 where: short stacking energy: -145.997 Base-Backbone interact. energy: 2.439 local terms energy: -135.381856 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -38.904 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: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -500.816975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.816975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.706090 (E_RNA) where: Base-Base interactions energy: -388.549 where: short stacking energy: -144.821 Base-Backbone interact. energy: 8.013 local terms energy: -122.170109 where: bonds (distance) C4'-P energy: -9.044 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -511.322810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.322810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.901504 (E_RNA) where: Base-Base interactions energy: -381.110 where: short stacking energy: -136.669 Base-Backbone interact. energy: -0.130 local terms energy: -131.661595 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -602.853987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.853987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.033779 (E_RNA) where: Base-Base interactions energy: -437.955 where: short stacking energy: -169.834 Base-Backbone interact. energy: -0.002 local terms energy: -165.645319 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -598.943438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.169813 (E_RNA) where: Base-Base interactions energy: -437.304 where: short stacking energy: -167.674 Base-Backbone interact. energy: -0.001 local terms energy: -162.921377 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -556.679171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.679171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489173 (E_RNA) where: Base-Base interactions energy: -410.095 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.225 local terms energy: -148.168682 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -40.976 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -570.551016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.551016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.423393 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -157.433 Base-Backbone interact. energy: -0.444 local terms energy: -148.016358 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -526.462955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.462955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.346412 (E_RNA) where: Base-Base interactions energy: -395.435 where: short stacking energy: -138.385 Base-Backbone interact. energy: 3.617 local terms energy: -136.528728 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -551.559368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.559368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.425150 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -146.345 Base-Backbone interact. energy: 0.387 local terms energy: -148.492600 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -533.819128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.819128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.410196 (E_RNA) where: Base-Base interactions energy: -396.944 where: short stacking energy: -142.477 Base-Backbone interact. energy: 1.096 local terms energy: -138.562318 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -37.890 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: 295 Temperature: 1.250000 Total energy: -524.676804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.676804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.270909 (E_RNA) where: Base-Base interactions energy: -394.015 where: short stacking energy: -140.344 Base-Backbone interact. energy: 0.025 local terms energy: -136.349594 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -501.627605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.627605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.935910 (E_RNA) where: Base-Base interactions energy: -377.963 where: short stacking energy: -139.925 Base-Backbone interact. energy: 0.413 local terms energy: -130.385229 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -486.114519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.114519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.645465 (E_RNA) where: Base-Base interactions energy: -363.414 where: short stacking energy: -136.817 Base-Backbone interact. energy: -1.135 local terms energy: -124.095796 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -606.471798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.471798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.521095 (E_RNA) where: Base-Base interactions energy: -441.254 where: short stacking energy: -167.370 Base-Backbone interact. energy: 0.104 local terms energy: -165.371185 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -49.667 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -598.308602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.308602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.440851 (E_RNA) where: Base-Base interactions energy: -436.906 where: short stacking energy: -169.365 Base-Backbone interact. energy: -0.124 local terms energy: -161.410603 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -565.873019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.873019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940241 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -145.391 Base-Backbone interact. energy: 0.830 local terms energy: -148.645372 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -555.233362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.233362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890747 (E_RNA) where: Base-Base interactions energy: -415.955 where: short stacking energy: -150.616 Base-Backbone interact. energy: 1.431 local terms energy: -141.366501 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -542.674509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.674509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.327548 (E_RNA) where: Base-Base interactions energy: -404.961 where: short stacking energy: -146.351 Base-Backbone interact. energy: 0.167 local terms energy: -138.533209 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -37.844 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: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -515.259406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.259406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.638588 (E_RNA) where: Base-Base interactions energy: -374.922 where: short stacking energy: -136.376 Base-Backbone interact. energy: -1.322 local terms energy: -141.394484 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -535.500349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.500349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.024284 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -145.036 Base-Backbone interact. energy: -0.582 local terms energy: -134.783892 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -39.525 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -535.041074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.041074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.405875 (E_RNA) where: Base-Base interactions energy: -397.914 where: short stacking energy: -141.969 Base-Backbone interact. energy: 0.484 local terms energy: -137.975957 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -504.752733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.752733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.972865 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -132.696 Base-Backbone interact. energy: -0.567 local terms energy: -130.416062 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -499.731205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.731205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.607979 (E_RNA) where: Base-Base interactions energy: -379.598 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.266 local terms energy: -120.743690 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -35.674 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: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -602.360396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.360396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.402935 (E_RNA) where: Base-Base interactions energy: -441.865 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.001 local terms energy: -160.537209 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -49.753 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -598.173018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.173018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.399629 (E_RNA) where: Base-Base interactions energy: -438.914 where: short stacking energy: -163.353 Base-Backbone interact. energy: -0.001 local terms energy: -160.365852 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -565.541922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.880407 (E_RNA) where: Base-Base interactions energy: -418.186 where: short stacking energy: -157.867 Base-Backbone interact. energy: -1.204 local terms energy: -146.490686 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -42.782 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -550.527045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.458551 (E_RNA) where: Base-Base interactions energy: -414.789 where: short stacking energy: -152.618 Base-Backbone interact. energy: 0.824 local terms energy: -137.493649 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -39.962 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -554.125362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.125362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.412059 (E_RNA) where: Base-Base interactions energy: -401.337 where: short stacking energy: -150.177 Base-Backbone interact. energy: 0.029 local terms energy: -155.103775 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -43.103 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: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -532.815871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.815871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.745752 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -150.317 Base-Backbone interact. energy: 0.516 local terms energy: -137.808239 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -36.405 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: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -520.038495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.038495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.598489 (E_RNA) where: Base-Base interactions energy: -386.915 where: short stacking energy: -139.546 Base-Backbone interact. energy: 0.405 local terms energy: -134.088667 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -518.846009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.846009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.894306 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -142.625 Base-Backbone interact. energy: -0.195 local terms energy: -131.706275 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -40.735 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -504.531562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.531562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.733437 (E_RNA) where: Base-Base interactions energy: -379.497 where: short stacking energy: -135.143 Base-Backbone interact. energy: 1.073 local terms energy: -128.309258 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -492.817379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.817379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.249824 (E_RNA) where: Base-Base interactions energy: -374.530 where: short stacking energy: -128.817 Base-Backbone interact. energy: 0.688 local terms energy: -120.408081 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -611.911600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.911600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.314355 (E_RNA) where: Base-Base interactions energy: -443.177 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.001 local terms energy: -169.245816 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -598.745385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.745385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.098896 (E_RNA) where: Base-Base interactions energy: -436.204 where: short stacking energy: -170.751 Base-Backbone interact. energy: -0.041 local terms energy: -162.852979 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -565.393798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.393798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.781982 (E_RNA) where: Base-Base interactions energy: -412.208 where: short stacking energy: -149.820 Base-Backbone interact. energy: 0.088 local terms energy: -153.661672 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -553.185295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.185295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.913773 (E_RNA) where: Base-Base interactions energy: -408.056 where: short stacking energy: -150.781 Base-Backbone interact. energy: -0.864 local terms energy: -145.993403 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -539.360506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.360506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.560084 (E_RNA) where: Base-Base interactions energy: -395.405 where: short stacking energy: -137.601 Base-Backbone interact. energy: -0.270 local terms energy: -144.884166 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -529.961144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.961144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.786078 (E_RNA) where: Base-Base interactions energy: -403.612 where: short stacking energy: -149.190 Base-Backbone interact. energy: -0.094 local terms energy: -128.080029 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 1.825 (S_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: 298 Temperature: 1.200000 Total energy: -521.551246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.551246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.210989 (E_RNA) where: Base-Base interactions energy: -388.777 where: short stacking energy: -135.955 Base-Backbone interact. energy: 2.270 local terms energy: -135.703883 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -40.664 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -521.455542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.455542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.090459 (E_RNA) where: Base-Base interactions energy: -384.876 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.880 local terms energy: -137.333917 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -509.492547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.492547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.102309 (E_RNA) where: Base-Base interactions energy: -388.281 where: short stacking energy: -140.577 Base-Backbone interact. energy: -0.814 local terms energy: -122.007644 where: bonds (distance) C4'-P energy: -6.853 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -38.699 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: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -496.751287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.751287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.689426 (E_RNA) where: Base-Base interactions energy: -371.740 where: short stacking energy: -135.257 Base-Backbone interact. energy: 0.327 local terms energy: -127.276356 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -38.915 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: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -606.343734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.343734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.510619 (E_RNA) where: Base-Base interactions energy: -441.204 where: short stacking energy: -169.279 Base-Backbone interact. energy: -0.049 local terms energy: -165.257944 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -598.567626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.567626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.906293 (E_RNA) where: Base-Base interactions energy: -435.683 where: short stacking energy: -167.474 Base-Backbone interact. energy: -0.002 local terms energy: -163.973248 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -556.770407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.770407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.436281 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -156.022 Base-Backbone interact. energy: 1.950 local terms energy: -150.125936 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -554.120124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.120124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.875221 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.187 local terms energy: -154.596520 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -42.111 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: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -555.711349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.711349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.560311 (E_RNA) where: Base-Base interactions energy: -412.860 where: short stacking energy: -156.143 Base-Backbone interact. energy: 0.097 local terms energy: -143.797486 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -532.405584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.405584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.495462 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -143.996 Base-Backbone interact. energy: 1.125 local terms energy: -134.271686 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -37.560 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: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -526.659758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.659758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.573563 (E_RNA) where: Base-Base interactions energy: -392.003 where: short stacking energy: -141.424 Base-Backbone interact. energy: -0.605 local terms energy: -134.966094 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -39.478 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: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -509.026214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.026214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.171892 (E_RNA) where: Base-Base interactions energy: -368.097 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.317 local terms energy: -147.145733 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -517.658525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.658525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.355992 (E_RNA) where: Base-Base interactions energy: -381.499 where: short stacking energy: -137.785 Base-Backbone interact. energy: 1.044 local terms energy: -137.900793 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -497.221193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.221193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.178131 (E_RNA) where: Base-Base interactions energy: -369.307 where: short stacking energy: -143.164 Base-Backbone interact. energy: 0.324 local terms energy: -132.195343 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -608.467714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.467714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.987034 (E_RNA) where: Base-Base interactions energy: -443.437 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.001 local terms energy: -167.316921 where: bonds (distance) C4'-P energy: -32.891 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -48.359 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -608.303420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.303420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.571328 (E_RNA) where: Base-Base interactions energy: -446.074 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.157 local terms energy: -162.976552 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -35.956 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -565.779835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.779835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.910376 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.483 local terms energy: -139.880188 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -555.220503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.929823 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -155.824 Base-Backbone interact. energy: -1.499 local terms energy: -144.119997 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -41.640 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: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -542.740378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.740378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.848260 (E_RNA) where: Base-Base interactions energy: -404.716 where: short stacking energy: -146.596 Base-Backbone interact. energy: 0.571 local terms energy: -139.702812 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -41.550 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: 300 Temperature: 1.150000 Total energy: -546.129428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.129428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.813578 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.202 local terms energy: -138.765263 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -39.292 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: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -516.770985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.770985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.519161 (E_RNA) where: Base-Base interactions energy: -382.780 where: short stacking energy: -138.486 Base-Backbone interact. energy: -0.591 local terms energy: -134.148298 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -515.245541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.245541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.767292 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -144.789 Base-Backbone interact. energy: 5.270 local terms energy: -119.430967 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -501.611217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.611217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.599068 (E_RNA) where: Base-Base interactions energy: -384.006 where: short stacking energy: -142.481 Base-Backbone interact. energy: 1.748 local terms energy: -122.341128 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -501.027374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.027374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.968613 (E_RNA) where: Base-Base interactions energy: -387.475 where: short stacking energy: -140.332 Base-Backbone interact. energy: -0.297 local terms energy: -114.196210 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -41.271 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: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -611.989962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.989962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.134383 (E_RNA) where: Base-Base interactions energy: -446.393 where: short stacking energy: -171.374 Base-Backbone interact. energy: -0.002 local terms energy: -167.008417 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -51.665 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -581.872814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.872814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.841244 (E_RNA) where: Base-Base interactions energy: -425.376 where: short stacking energy: -160.494 Base-Backbone interact. energy: 1.468 local terms energy: -158.932975 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -43.103 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -592.866362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.866362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.160300 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -166.125 Base-Backbone interact. energy: -0.002 local terms energy: -155.875012 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.873 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: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -532.998608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.998608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.969902 (E_RNA) where: Base-Base interactions energy: -391.766 where: short stacking energy: -147.023 Base-Backbone interact. energy: 1.984 local terms energy: -145.188345 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -550.412244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.719248 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -151.741 Base-Backbone interact. energy: -1.057 local terms energy: -142.473880 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -39.281 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: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -536.917502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.917502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.554660 (E_RNA) where: Base-Base interactions energy: -391.865 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.806 local terms energy: -145.883627 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -530.393290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.393290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.714140 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.511 local terms energy: -131.060329 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -38.578 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -499.465943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.465943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.548978 (E_RNA) where: Base-Base interactions energy: -378.485 where: short stacking energy: -141.185 Base-Backbone interact. energy: -0.455 local terms energy: -123.609851 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -40.867 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -496.733708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.733708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.200028 (E_RNA) where: Base-Base interactions energy: -370.471 where: short stacking energy: -129.837 Base-Backbone interact. energy: -0.558 local terms energy: -129.171229 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 3.466 (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: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -494.842313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.842313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.694608 (E_RNA) where: Base-Base interactions energy: -364.394 where: short stacking energy: -126.385 Base-Backbone interact. energy: -0.614 local terms energy: -132.686821 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 2.852 (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: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -606.817019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.817019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.949129 (E_RNA) where: Base-Base interactions energy: -447.028 where: short stacking energy: -169.815 Base-Backbone interact. energy: -0.002 local terms energy: -159.919716 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -579.280727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.280727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.311700 (E_RNA) where: Base-Base interactions energy: -437.898 where: short stacking energy: -163.356 Base-Backbone interact. energy: -1.731 local terms energy: -139.683024 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -591.292777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.292777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.501617 (E_RNA) where: Base-Base interactions energy: -424.762 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.000 local terms energy: -166.738921 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -547.585285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.585285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.172885 (E_RNA) where: Base-Base interactions energy: -404.918 where: short stacking energy: -145.210 Base-Backbone interact. energy: 1.603 local terms energy: -144.858331 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -530.341751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.341751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.856699 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.441 local terms energy: -135.355122 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -35.041 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: 6, replica: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -547.216659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.216659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.530264 (E_RNA) where: Base-Base interactions energy: -415.494 where: short stacking energy: -152.205 Base-Backbone interact. energy: 0.278 local terms energy: -132.314095 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -526.030590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.030590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.970734 (E_RNA) where: Base-Base interactions energy: -391.675 where: short stacking energy: -142.718 Base-Backbone interact. energy: -1.044 local terms energy: -134.251532 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -532.581332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.581332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.805852 (E_RNA) where: Base-Base interactions energy: -384.802 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.887 local terms energy: -149.116781 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -39.865 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -509.715121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.715121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.086592 (E_RNA) where: Base-Base interactions energy: -367.695 where: short stacking energy: -127.753 Base-Backbone interact. energy: -1.229 local terms energy: -142.163057 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -40.092 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: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -496.764491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.764491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.821605 (E_RNA) where: Base-Base interactions energy: -370.486 where: short stacking energy: -138.087 Base-Backbone interact. energy: -1.024 local terms energy: -127.311354 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -33.046 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -602.659281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.659281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.700680 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -166.424 Base-Backbone interact. energy: -0.244 local terms energy: -161.133827 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -609.752968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.752968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.179778 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -168.161 Base-Backbone interact. energy: -0.000 local terms energy: -172.163520 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -36.132 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -563.327519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.327519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.729756 (E_RNA) where: Base-Base interactions energy: -420.251 where: short stacking energy: -157.315 Base-Backbone interact. energy: -0.146 local terms energy: -143.332565 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -563.677999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.677999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.644245 (E_RNA) where: Base-Base interactions energy: -412.601 where: short stacking energy: -151.307 Base-Backbone interact. energy: 0.823 local terms energy: -152.866117 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -38.125 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: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -521.806606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.806606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.709081 (E_RNA) where: Base-Base interactions energy: -386.026 where: short stacking energy: -141.335 Base-Backbone interact. energy: 1.472 local terms energy: -138.155232 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -32.012 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: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -536.566421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.566421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.039539 (E_RNA) where: Base-Base interactions energy: -401.584 where: short stacking energy: -147.564 Base-Backbone interact. energy: -2.771 local terms energy: -132.684444 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -537.631909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.631909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.036559 (E_RNA) where: Base-Base interactions energy: -410.069 where: short stacking energy: -151.133 Base-Backbone interact. energy: 0.763 local terms energy: -128.730376 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -518.408770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.408770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.441676 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -142.771 Base-Backbone interact. energy: -1.055 local terms energy: -128.483783 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -537.302715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.302715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.194519 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.418 local terms energy: -133.622676 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -483.428810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.428810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.614548 (E_RNA) where: Base-Base interactions energy: -365.113 where: short stacking energy: -133.564 Base-Backbone interact. energy: -1.931 local terms energy: -119.571362 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -35.057 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: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -606.536583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.536583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.885641 (E_RNA) where: Base-Base interactions energy: -440.835 where: short stacking energy: -169.671 Base-Backbone interact. energy: -0.041 local terms energy: -166.108125 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -607.741646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.741646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.939092 (E_RNA) where: Base-Base interactions energy: -444.322 where: short stacking energy: -167.858 Base-Backbone interact. energy: -0.156 local terms energy: -163.461428 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -553.444225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.444225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.764816 (E_RNA) where: Base-Base interactions energy: -420.530 where: short stacking energy: -147.196 Base-Backbone interact. energy: 4.111 local terms energy: -137.345760 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -555.135796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.378577 (E_RNA) where: Base-Base interactions energy: -415.985 where: short stacking energy: -150.766 Base-Backbone interact. energy: -1.458 local terms energy: -137.935865 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -39.311 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -551.410251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.410251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.049181 (E_RNA) where: Base-Base interactions energy: -407.125 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.807 local terms energy: -144.117622 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -38.596 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: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -519.042065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.042065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.954780 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -137.741 Base-Backbone interact. energy: -0.888 local terms energy: -148.200719 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -515.108963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.108963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.569496 (E_RNA) where: Base-Base interactions energy: -378.765 where: short stacking energy: -137.995 Base-Backbone interact. energy: 0.039 local terms energy: -139.843096 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 3.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -508.834552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.834552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.425466 (E_RNA) where: Base-Base interactions energy: -376.381 where: short stacking energy: -136.339 Base-Backbone interact. energy: 1.834 local terms energy: -138.879179 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 4.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -481.948608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.948608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.784462 (E_RNA) where: Base-Base interactions energy: -347.227 where: short stacking energy: -127.396 Base-Backbone interact. energy: -0.145 local terms energy: -137.412230 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -516.772766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.772766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.865509 (E_RNA) where: Base-Base interactions energy: -386.691 where: short stacking energy: -139.841 Base-Backbone interact. energy: 0.273 local terms energy: -133.447087 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -35.576 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: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -604.674448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.674448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.722097 (E_RNA) where: Base-Base interactions energy: -437.476 where: short stacking energy: -168.953 Base-Backbone interact. energy: -0.001 local terms energy: -167.244848 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -596.905569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.976902 (E_RNA) where: Base-Base interactions energy: -437.509 where: short stacking energy: -164.264 Base-Backbone interact. energy: -0.001 local terms energy: -159.466760 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -51.141 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: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -560.721528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.721528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107568 (E_RNA) where: Base-Base interactions energy: -417.460 where: short stacking energy: -150.800 Base-Backbone interact. energy: -1.111 local terms energy: -142.536581 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -38.960 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: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -561.261979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.261979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.458982 (E_RNA) where: Base-Base interactions energy: -407.987 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.517 local terms energy: -153.954595 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -43.511 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: 305 Temperature: 1.100000 Total energy: -541.198815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.198815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.434875 (E_RNA) where: Base-Base interactions energy: -406.943 where: short stacking energy: -147.009 Base-Backbone interact. energy: -0.594 local terms energy: -134.897446 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -36.482 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: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -529.640564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.640564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.369519 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.544 local terms energy: -135.518532 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -512.330673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.330673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.951922 (E_RNA) where: Base-Base interactions energy: -386.013 where: short stacking energy: -136.811 Base-Backbone interact. energy: -0.891 local terms energy: -128.047183 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -513.214613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.214613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.029884 (E_RNA) where: Base-Base interactions energy: -377.787 where: short stacking energy: -139.971 Base-Backbone interact. energy: -0.443 local terms energy: -136.799384 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -36.417 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: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -503.038238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.038238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.305326 (E_RNA) where: Base-Base interactions energy: -359.125 where: short stacking energy: -134.331 Base-Backbone interact. energy: -0.233 local terms energy: -145.947850 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -512.086233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.086233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.900311 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -143.003 Base-Backbone interact. energy: 2.024 local terms energy: -121.582672 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -609.083616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.083616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.215259 (E_RNA) where: Base-Base interactions energy: -446.749 where: short stacking energy: -173.303 Base-Backbone interact. energy: -0.000 local terms energy: -162.705308 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -27.754 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.132 (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: 306 Temperature: 0.950000 Total energy: -600.778917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.778917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.010726 (E_RNA) where: Base-Base interactions energy: -443.663 where: short stacking energy: -173.757 Base-Backbone interact. energy: -0.002 local terms energy: -157.345428 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -563.995663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.995663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.615371 (E_RNA) where: Base-Base interactions energy: -415.150 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.974 local terms energy: -148.491714 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -42.510 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -558.702800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.702800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.311942 (E_RNA) where: Base-Base interactions energy: -415.452 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.419 local terms energy: -143.440822 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -547.844995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.844995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.057698 (E_RNA) where: Base-Base interactions energy: -403.976 where: short stacking energy: -139.364 Base-Backbone interact. energy: 1.700 local terms energy: -145.781363 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -37.345 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -545.372351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.372351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199102 (E_RNA) where: Base-Base interactions energy: -398.462 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.615 local terms energy: -147.121816 where: bonds (distance) C4'-P energy: -33.528 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -38.576 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: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -511.457420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.457420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.231913 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -137.645 Base-Backbone interact. energy: -2.516 local terms energy: -126.740104 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -38.484 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -520.644026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.644026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.458366 (E_RNA) where: Base-Base interactions energy: -388.576 where: short stacking energy: -144.582 Base-Backbone interact. energy: 0.247 local terms energy: -136.128760 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -38.949 Dist. restrs. and SS energy: 3.814 (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: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -508.830827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.830827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.249104 (E_RNA) where: Base-Base interactions energy: -386.847 where: short stacking energy: -140.076 Base-Backbone interact. energy: 0.391 local terms energy: -124.793520 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -507.612104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.612104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.537103 (E_RNA) where: Base-Base interactions energy: -373.513 where: short stacking energy: -127.279 Base-Backbone interact. energy: -0.677 local terms energy: -134.346910 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -611.278733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.278733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.643088 (E_RNA) where: Base-Base interactions energy: -444.389 where: short stacking energy: -173.378 Base-Backbone interact. energy: -0.013 local terms energy: -167.240743 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -596.012231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.345973 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -169.483 Base-Backbone interact. energy: -0.002 local terms energy: -161.592760 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.379 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: 307 Temperature: 1.000000 Total energy: -564.170740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.363931 (E_RNA) where: Base-Base interactions energy: -420.464 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.211 local terms energy: -143.688660 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -39.229 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: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -556.178984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.178984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946583 (E_RNA) where: Base-Base interactions energy: -413.699 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.977 local terms energy: -142.271377 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -39.382 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -545.179606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.179606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022053 (E_RNA) where: Base-Base interactions energy: -412.651 where: short stacking energy: -147.351 Base-Backbone interact. energy: 3.645 local terms energy: -137.015599 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -36.980 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: 6, replica: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -513.224049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.224049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.197490 (E_RNA) where: Base-Base interactions energy: -381.068 where: short stacking energy: -136.319 Base-Backbone interact. energy: -2.092 local terms energy: -132.037480 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -28.398 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 1.973 (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: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -527.240363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.240363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.076775 (E_RNA) where: Base-Base interactions energy: -382.402 where: short stacking energy: -135.976 Base-Backbone interact. energy: 0.457 local terms energy: -146.131510 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -37.664 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: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -505.305221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.305221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.778537 (E_RNA) where: Base-Base interactions energy: -380.825 where: short stacking energy: -142.487 Base-Backbone interact. energy: 1.252 local terms energy: -128.205269 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -37.753 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: 9, replica: 3 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -502.170005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.170005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.237912 (E_RNA) where: Base-Base interactions energy: -372.893 where: short stacking energy: -134.914 Base-Backbone interact. energy: 2.412 local terms energy: -135.757534 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -38.141 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -488.836012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.836012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.058480 (E_RNA) where: Base-Base interactions energy: -371.505 where: short stacking energy: -131.306 Base-Backbone interact. energy: 0.632 local terms energy: -120.185822 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -34.154 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: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -604.873116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.873116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.204850 (E_RNA) where: Base-Base interactions energy: -442.868 where: short stacking energy: -168.690 Base-Backbone interact. energy: -0.001 local terms energy: -162.939312 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -603.194635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.194635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.253627 (E_RNA) where: Base-Base interactions energy: -443.617 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.001 local terms energy: -159.635730 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -565.152026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.152026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.399327 (E_RNA) where: Base-Base interactions energy: -424.982 where: short stacking energy: -158.187 Base-Backbone interact. energy: 1.163 local terms energy: -141.580798 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -545.063952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.063952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.666407 (E_RNA) where: Base-Base interactions energy: -405.876 where: short stacking energy: -150.293 Base-Backbone interact. energy: -0.035 local terms energy: -139.755539 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -38.546 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -537.478221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.478221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.030978 (E_RNA) where: Base-Base interactions energy: -397.376 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.285 local terms energy: -140.370019 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -528.149384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.149384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.168824 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -140.304 Base-Backbone interact. energy: 0.300 local terms energy: -142.762717 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -38.254 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: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -522.273026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.273026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.295884 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -135.710 Base-Backbone interact. energy: 1.071 local terms energy: -142.796774 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -38.591 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: 8, replica: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -536.362663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.362663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.775681 (E_RNA) where: Base-Base interactions energy: -406.158 where: short stacking energy: -140.809 Base-Backbone interact. energy: 0.360 local terms energy: -130.977491 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -39.558 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: 9, replica: 3 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -498.824841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.824841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.695581 (E_RNA) where: Base-Base interactions energy: -373.260 where: short stacking energy: -142.992 Base-Backbone interact. energy: -1.146 local terms energy: -127.288990 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 2.871 (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: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -493.844445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.844445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.493935 (E_RNA) where: Base-Base interactions energy: -369.788 where: short stacking energy: -142.577 Base-Backbone interact. energy: 1.284 local terms energy: -127.990039 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -602.583289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.583289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.880855 (E_RNA) where: Base-Base interactions energy: -434.952 where: short stacking energy: -167.005 Base-Backbone interact. energy: -0.004 local terms energy: -167.925645 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -588.726044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.726044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.080201 (E_RNA) where: Base-Base interactions energy: -438.583 where: short stacking energy: -163.647 Base-Backbone interact. energy: -0.892 local terms energy: -149.605690 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -589.611761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.611761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.086196 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -164.688 Base-Backbone interact. energy: -0.001 local terms energy: -165.182014 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.474 (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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -557.064890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.064890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.742181 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.364 local terms energy: -149.477047 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -39.842 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -542.525468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.525468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.096936 (E_RNA) where: Base-Base interactions energy: -397.540 where: short stacking energy: -140.994 Base-Backbone interact. energy: 1.558 local terms energy: -147.115206 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -524.216854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.216854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.903863 (E_RNA) where: Base-Base interactions energy: -390.104 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.043 local terms energy: -134.756264 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -522.691775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.691775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.501573 (E_RNA) where: Base-Base interactions energy: -399.836 where: short stacking energy: -142.069 Base-Backbone interact. energy: 2.217 local terms energy: -125.882981 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -37.877 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: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -534.682172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.682172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.032469 (E_RNA) where: Base-Base interactions energy: -398.582 where: short stacking energy: -139.907 Base-Backbone interact. energy: -1.238 local terms energy: -136.212199 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 1.350 (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: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -512.023583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.023583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.090809 (E_RNA) where: Base-Base interactions energy: -383.898 where: short stacking energy: -141.589 Base-Backbone interact. energy: -0.611 local terms energy: -130.581408 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -32.871 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -34.949 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -492.628018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.628018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.624926 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -140.377 Base-Backbone interact. energy: 0.115 local terms energy: -119.225711 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -38.548 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: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -604.052682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.052682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351661 (E_RNA) where: Base-Base interactions energy: -440.712 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.006 local terms energy: -163.633241 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -584.406807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.406807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.486892 (E_RNA) where: Base-Base interactions energy: -431.011 where: short stacking energy: -160.993 Base-Backbone interact. energy: 0.536 local terms energy: -154.011817 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -593.524743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.524743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.756473 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.001 local terms energy: -164.889247 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -549.383383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.383383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.273856 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -148.438 Base-Backbone interact. energy: 1.257 local terms energy: -130.731519 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -37.337 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: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -536.859930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.859930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.496226 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -150.998 Base-Backbone interact. energy: 0.264 local terms energy: -133.598193 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -40.833 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: 310 Temperature: 1.150000 Total energy: -542.067482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.067482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531923 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -148.230 Base-Backbone interact. energy: -0.640 local terms energy: -140.904460 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -37.330 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: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -519.290459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.290459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.628977 (E_RNA) where: Base-Base interactions energy: -394.054 where: short stacking energy: -141.432 Base-Backbone interact. energy: -0.206 local terms energy: -126.369606 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -505.358076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.358076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.199181 (E_RNA) where: Base-Base interactions energy: -371.177 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.204 local terms energy: -135.808435 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -525.499053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.335330 (E_RNA) where: Base-Base interactions energy: -394.582 where: short stacking energy: -145.220 Base-Backbone interact. energy: 4.441 local terms energy: -138.193975 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -500.168926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.168926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.231719 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -124.297 Base-Backbone interact. energy: -2.676 local terms energy: -129.134727 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -39.169 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: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -605.157570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.157570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.275251 (E_RNA) where: Base-Base interactions energy: -447.730 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.239 local terms energy: -159.330488 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -595.000602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.000602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.461073 (E_RNA) where: Base-Base interactions energy: -441.181 where: short stacking energy: -167.154 Base-Backbone interact. energy: -0.001 local terms energy: -154.533709 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -560.555947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.555947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.288321 (E_RNA) where: Base-Base interactions energy: -416.890 where: short stacking energy: -154.044 Base-Backbone interact. energy: -1.341 local terms energy: -143.057752 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -39.409 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: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -554.050739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.050739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.328975 (E_RNA) where: Base-Base interactions energy: -408.621 where: short stacking energy: -152.666 Base-Backbone interact. energy: 2.077 local terms energy: -147.784458 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -537.749800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.749800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.305938 (E_RNA) where: Base-Base interactions energy: -398.471 where: short stacking energy: -147.829 Base-Backbone interact. energy: -0.504 local terms energy: -140.331052 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -40.130 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: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -535.521432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.521432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.335612 (E_RNA) where: Base-Base interactions energy: -397.143 where: short stacking energy: -146.660 Base-Backbone interact. energy: 0.415 local terms energy: -139.607938 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -38.221 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: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -528.553766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.553766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.166845 (E_RNA) where: Base-Base interactions energy: -390.522 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.950 local terms energy: -137.694276 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -515.250057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.250057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.325475 (E_RNA) where: Base-Base interactions energy: -396.845 where: short stacking energy: -143.012 Base-Backbone interact. energy: -1.134 local terms energy: -119.346269 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -491.414730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.414730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.488097 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -137.262 Base-Backbone interact. energy: 4.466 local terms energy: -117.092895 where: bonds (distance) C4'-P energy: -13.160 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -504.869389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.869389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.306084 (E_RNA) where: Base-Base interactions energy: -376.614 where: short stacking energy: -136.180 Base-Backbone interact. energy: 0.162 local terms energy: -130.854334 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -40.728 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: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -606.711631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.711631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046293 (E_RNA) where: Base-Base interactions energy: -443.510 where: short stacking energy: -169.357 Base-Backbone interact. energy: -0.125 local terms energy: -163.524031 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -599.268626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.268626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.476141 (E_RNA) where: Base-Base interactions energy: -438.028 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.001 local terms energy: -162.575190 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -50.863 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -561.505654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.505654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252146 (E_RNA) where: Base-Base interactions energy: -415.078 where: short stacking energy: -152.677 Base-Backbone interact. energy: -0.590 local terms energy: -146.584343 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -42.524 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: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -540.958535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.958535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618289 (E_RNA) where: Base-Base interactions energy: -395.510 where: short stacking energy: -148.203 Base-Backbone interact. energy: 0.409 local terms energy: -147.516894 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -39.430 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: 5, replica: 8 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -553.416846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.416846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.061511 (E_RNA) where: Base-Base interactions energy: -416.745 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.759 local terms energy: -136.558057 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -41.137 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -524.038912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.038912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.706762 (E_RNA) where: Base-Base interactions energy: -394.225 where: short stacking energy: -144.444 Base-Backbone interact. energy: 0.059 local terms energy: -130.539943 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -37.306 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: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -537.913621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.913621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.732957 (E_RNA) where: Base-Base interactions energy: -391.206 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.359 local terms energy: -148.167272 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -526.775984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.631009 (E_RNA) where: Base-Base interactions energy: -384.044 where: short stacking energy: -138.239 Base-Backbone interact. energy: -0.078 local terms energy: -143.508930 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -517.290687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.290687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.679549 (E_RNA) where: Base-Base interactions energy: -385.304 where: short stacking energy: -143.455 Base-Backbone interact. energy: -0.666 local terms energy: -132.710149 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -38.523 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: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -489.651690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.651690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.426256 (E_RNA) where: Base-Base interactions energy: -385.047 where: short stacking energy: -145.014 Base-Backbone interact. energy: 3.684 local terms energy: -114.063300 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -37.829 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -612.502185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.502185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.664641 (E_RNA) where: Base-Base interactions energy: -450.395 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.000 local terms energy: -162.520329 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -567.434517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.434517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.668361 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -152.649 Base-Backbone interact. energy: 2.260 local terms energy: -152.685797 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -41.514 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -584.105777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.105777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.697402 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -160.018 Base-Backbone interact. energy: -0.001 local terms energy: -158.864574 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -563.900432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.900432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.717061 (E_RNA) where: Base-Base interactions energy: -406.275 where: short stacking energy: -149.249 Base-Backbone interact. energy: 0.886 local terms energy: -159.327203 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -39.445 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -547.664395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.664395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.487865 (E_RNA) where: Base-Base interactions energy: -416.446 where: short stacking energy: -152.440 Base-Backbone interact. energy: 0.212 local terms energy: -132.254478 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -39.101 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -538.269131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.269131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.059371 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.454 local terms energy: -134.320619 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -31.722 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -38.324 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: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -526.370075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.370075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.597926 (E_RNA) where: Base-Base interactions energy: -389.194 where: short stacking energy: -143.896 Base-Backbone interact. energy: -0.317 local terms energy: -140.086162 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -533.400537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.400537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.659246 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -155.500 Base-Backbone interact. energy: 0.340 local terms energy: -130.234877 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -40.063 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: 9, replica: 3 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -494.522194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.522194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.799741 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -139.356 Base-Backbone interact. energy: 0.491 local terms energy: -116.923920 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 2.278 (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: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -505.118261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.118261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.448822 (E_RNA) where: Base-Base interactions energy: -376.475 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.293 local terms energy: -129.680648 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -38.211 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -603.795692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.795692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.966927 (E_RNA) where: Base-Base interactions energy: -438.687 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.007 local terms energy: -165.272480 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.891 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -577.573966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.573966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.064063 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.404 local terms energy: -151.841855 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -586.345902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.345902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.906904 (E_RNA) where: Base-Base interactions energy: -429.298 where: short stacking energy: -162.122 Base-Backbone interact. energy: -0.020 local terms energy: -157.589253 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -565.787894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.787894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.724630 (E_RNA) where: Base-Base interactions energy: -426.022 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.813 local terms energy: -139.889262 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -38.039 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: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -531.895137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.895137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.161939 (E_RNA) where: Base-Base interactions energy: -399.483 where: short stacking energy: -141.291 Base-Backbone interact. energy: 0.090 local terms energy: -132.768814 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -37.856 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -543.274427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.274427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.462492 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -147.461 Base-Backbone interact. energy: 5.189 local terms energy: -139.472460 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -523.006730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.006730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.575416 (E_RNA) where: Base-Base interactions energy: -394.488 where: short stacking energy: -141.152 Base-Backbone interact. energy: 0.323 local terms energy: -129.410039 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -508.102486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.102486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.709572 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -145.454 Base-Backbone interact. energy: -1.771 local terms energy: -131.376262 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 3.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -510.809718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.809718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.922662 (E_RNA) where: Base-Base interactions energy: -381.938 where: short stacking energy: -146.590 Base-Backbone interact. energy: 1.195 local terms energy: -135.179403 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 5.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -517.934033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.934033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.159331 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -145.106 Base-Backbone interact. energy: 0.648 local terms energy: -134.571318 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -36.561 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: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -608.099294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.099294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.296642 (E_RNA) where: Base-Base interactions energy: -446.216 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.001 local terms energy: -162.079950 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -593.624399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.624399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.031850 (E_RNA) where: Base-Base interactions energy: -431.218 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.291 local terms energy: -162.993950 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -566.744147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.186249 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -157.659 Base-Backbone interact. energy: -1.545 local terms energy: -149.672827 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -559.993549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.993549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.596281 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -154.039 Base-Backbone interact. energy: -1.028 local terms energy: -140.952075 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -547.772263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.772263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959076 (E_RNA) where: Base-Base interactions energy: -418.135 where: short stacking energy: -157.250 Base-Backbone interact. energy: 0.412 local terms energy: -130.236088 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -40.766 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: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -529.394200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.394200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.870722 (E_RNA) where: Base-Base interactions energy: -405.384 where: short stacking energy: -151.625 Base-Backbone interact. energy: 0.142 local terms energy: -125.628611 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -513.980868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.980868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.462214 (E_RNA) where: Base-Base interactions energy: -388.018 where: short stacking energy: -144.225 Base-Backbone interact. energy: 0.193 local terms energy: -127.637244 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -510.381022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.381022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.757571 (E_RNA) where: Base-Base interactions energy: -375.778 where: short stacking energy: -143.748 Base-Backbone interact. energy: 0.497 local terms energy: -138.476565 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -513.276506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.276506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749326 (E_RNA) where: Base-Base interactions energy: -371.136 where: short stacking energy: -139.530 Base-Backbone interact. energy: -2.637 local terms energy: -144.976493 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -40.784 Dist. restrs. and SS energy: 5.473 (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: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -481.638670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.638670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.841787 (E_RNA) where: Base-Base interactions energy: -356.605 where: short stacking energy: -134.336 Base-Backbone interact. energy: 1.479 local terms energy: -130.715701 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -599.305926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.305926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.495312 (E_RNA) where: Base-Base interactions energy: -441.721 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.005 local terms energy: -157.966334 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -50.559 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -593.901041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.901041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.954470 (E_RNA) where: Base-Base interactions energy: -431.065 where: short stacking energy: -167.546 Base-Backbone interact. energy: -0.001 local terms energy: -162.889207 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -559.166975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.166975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.997045 (E_RNA) where: Base-Base interactions energy: -412.925 where: short stacking energy: -155.387 Base-Backbone interact. energy: 0.563 local terms energy: -147.635425 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -40.278 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: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -562.055040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.055040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.692400 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -152.871 Base-Backbone interact. energy: 0.024 local terms energy: -141.459687 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -39.920 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: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -548.003699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.003699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.556045 (E_RNA) where: Base-Base interactions energy: -401.403 where: short stacking energy: -146.492 Base-Backbone interact. energy: -0.131 local terms energy: -147.021729 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -41.157 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -529.674407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.674407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.238750 (E_RNA) where: Base-Base interactions energy: -389.441 where: short stacking energy: -148.738 Base-Backbone interact. energy: 0.317 local terms energy: -141.114768 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -38.867 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: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -509.230475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.230475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.947436 (E_RNA) where: Base-Base interactions energy: -370.713 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.171 local terms energy: -141.064146 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 2.717 (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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -526.268399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.268399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.628935 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -150.331 Base-Backbone interact. energy: 2.191 local terms energy: -137.885588 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -38.973 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: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -494.121528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.121528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.294231 (E_RNA) where: Base-Base interactions energy: -375.550 where: short stacking energy: -135.669 Base-Backbone interact. energy: 0.492 local terms energy: -125.236594 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -35.414 Dist. restrs. and SS energy: 6.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -504.167039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.167039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.659026 (E_RNA) where: Base-Base interactions energy: -374.208 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.426 local terms energy: -130.025566 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -40.172 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: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -606.121641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.121641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.241443 (E_RNA) where: Base-Base interactions energy: -443.506 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.002 local terms energy: -162.734369 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -590.346123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.522459 (E_RNA) where: Base-Base interactions energy: -429.410 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.000 local terms energy: -161.112003 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -568.592308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.592308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.698709 (E_RNA) where: Base-Base interactions energy: -427.446 where: short stacking energy: -153.630 Base-Backbone interact. energy: -1.840 local terms energy: -139.412266 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -566.944127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.944127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.276676 (E_RNA) where: Base-Base interactions energy: -417.698 where: short stacking energy: -154.688 Base-Backbone interact. energy: -1.020 local terms energy: -148.558094 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -43.553 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: 317 Temperature: 1.100000 Total energy: -531.759981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.820989 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.583 local terms energy: -143.111918 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -518.993417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.993417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.371626 (E_RNA) where: Base-Base interactions energy: -389.905 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.421 local terms energy: -130.045375 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -538.707233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.707233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.398048 (E_RNA) where: Base-Base interactions energy: -406.074 where: short stacking energy: -142.069 Base-Backbone interact. energy: -1.121 local terms energy: -132.202768 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -40.704 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -509.506278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.506278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.310506 (E_RNA) where: Base-Base interactions energy: -370.589 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.708 local terms energy: -143.013258 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -519.276997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.276997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.960732 (E_RNA) where: Base-Base interactions energy: -382.468 where: short stacking energy: -138.279 Base-Backbone interact. energy: 0.877 local terms energy: -139.370110 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -500.999924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.999924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.027932 (E_RNA) where: Base-Base interactions energy: -377.792 where: short stacking energy: -135.729 Base-Backbone interact. energy: -1.275 local terms energy: -122.960839 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -607.287034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.287034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.508871 (E_RNA) where: Base-Base interactions energy: -443.903 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.001 local terms energy: -163.771190 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -596.964676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.964676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.974412 (E_RNA) where: Base-Base interactions energy: -441.109 where: short stacking energy: -167.020 Base-Backbone interact. energy: 0.175 local terms energy: -156.040344 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -571.936918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.936918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.365452 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -154.651 Base-Backbone interact. energy: -1.919 local terms energy: -156.961562 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 2.429 (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: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -573.183412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.183412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.014589 (E_RNA) where: Base-Base interactions energy: -426.682 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.271 local terms energy: -148.061232 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -41.285 Dist. restrs. and SS energy: 1.831 (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: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -533.504845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.504845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.557383 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.399 local terms energy: -142.135832 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -35.515 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: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -546.860370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.860370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.405354 (E_RNA) where: Base-Base interactions energy: -415.625 where: short stacking energy: -153.742 Base-Backbone interact. energy: 3.291 local terms energy: -135.071964 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -40.644 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -502.008107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.008107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.961797 (E_RNA) where: Base-Base interactions energy: -380.051 where: short stacking energy: -142.773 Base-Backbone interact. energy: 2.739 local terms energy: -129.649969 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -518.384189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.384189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.743273 (E_RNA) where: Base-Base interactions energy: -399.122 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.185 local terms energy: -121.436159 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -521.765869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.765869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.272819 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -141.661 Base-Backbone interact. energy: 0.245 local terms energy: -137.582209 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -466.502001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.502001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.379690 (E_RNA) where: Base-Base interactions energy: -355.638 where: short stacking energy: -131.120 Base-Backbone interact. energy: 0.280 local terms energy: -113.021458 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -603.689022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.689022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.249496 (E_RNA) where: Base-Base interactions energy: -445.654 where: short stacking energy: -171.591 Base-Backbone interact. energy: -0.003 local terms energy: -158.593150 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.010 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: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -590.036633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.036633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.156333 (E_RNA) where: Base-Base interactions energy: -427.873 where: short stacking energy: -158.513 Base-Backbone interact. energy: -0.002 local terms energy: -162.281169 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -26.367 tors. eta vs tors. theta energy: -45.566 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: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -579.125035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.125035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.384263 (E_RNA) where: Base-Base interactions energy: -433.920 where: short stacking energy: -158.668 Base-Backbone interact. energy: 0.968 local terms energy: -146.432356 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -566.655293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.655293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.238876 (E_RNA) where: Base-Base interactions energy: -422.146 where: short stacking energy: -154.695 Base-Backbone interact. energy: -1.108 local terms energy: -143.985236 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -41.171 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -527.917377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.917377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.913259 (E_RNA) where: Base-Base interactions energy: -399.416 where: short stacking energy: -143.420 Base-Backbone interact. energy: 0.515 local terms energy: -131.012064 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -543.839629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.839629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.975486 (E_RNA) where: Base-Base interactions energy: -418.386 where: short stacking energy: -146.300 Base-Backbone interact. energy: -2.456 local terms energy: -124.132889 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -497.078234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.078234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.299139 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -131.380 Base-Backbone interact. energy: 0.264 local terms energy: -116.740640 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -30.633 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: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -522.816029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.816029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.423369 (E_RNA) where: Base-Base interactions energy: -389.683 where: short stacking energy: -135.925 Base-Backbone interact. energy: 2.740 local terms energy: -136.480244 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -39.780 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: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -499.473284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.473284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.948456 (E_RNA) where: Base-Base interactions energy: -366.448 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.573 local terms energy: -134.927311 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -455.872353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.872353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.543822 (E_RNA) where: Base-Base interactions energy: -331.915 where: short stacking energy: -117.601 Base-Backbone interact. energy: 0.368 local terms energy: -128.996630 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -610.874440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.874440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.002682 (E_RNA) where: Base-Base interactions energy: -436.009 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.001 local terms energy: -174.992765 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -27.775 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -600.204953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.204953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.431219 (E_RNA) where: Base-Base interactions energy: -434.186 where: short stacking energy: -169.774 Base-Backbone interact. energy: -0.002 local terms energy: -167.055370 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -565.934077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.934077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.202098 (E_RNA) where: Base-Base interactions energy: -418.729 where: short stacking energy: -155.330 Base-Backbone interact. energy: -1.739 local terms energy: -145.734405 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -40.492 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -561.353670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.353670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.998972 (E_RNA) where: Base-Base interactions energy: -421.699 where: short stacking energy: -156.735 Base-Backbone interact. energy: -0.133 local terms energy: -140.166708 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -40.320 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: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -543.886869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.886869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.928765 (E_RNA) where: Base-Base interactions energy: -417.873 where: short stacking energy: -150.508 Base-Backbone interact. energy: 1.470 local terms energy: -127.525640 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -39.832 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -512.281321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.958553 (E_RNA) where: Base-Base interactions energy: -382.176 where: short stacking energy: -142.370 Base-Backbone interact. energy: 3.936 local terms energy: -136.387138 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -533.026584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.026584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.809247 (E_RNA) where: Base-Base interactions energy: -408.251 where: short stacking energy: -148.259 Base-Backbone interact. energy: 1.860 local terms energy: -128.717855 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -490.693837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.693837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.841551 (E_RNA) where: Base-Base interactions energy: -369.369 where: short stacking energy: -137.108 Base-Backbone interact. energy: -0.483 local terms energy: -123.018480 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 2.148 (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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -491.968502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.968502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.126320 (E_RNA) where: Base-Base interactions energy: -361.139 where: short stacking energy: -130.728 Base-Backbone interact. energy: -0.267 local terms energy: -132.721010 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -502.303716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.303716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.833383 (E_RNA) where: Base-Base interactions energy: -367.395 where: short stacking energy: -131.202 Base-Backbone interact. energy: -2.615 local terms energy: -134.823596 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 2.530 (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: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -604.285051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.285051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.499447 (E_RNA) where: Base-Base interactions energy: -444.001 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.001 local terms energy: -160.497081 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -570.818764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.818764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.141668 (E_RNA) where: Base-Base interactions energy: -417.746 where: short stacking energy: -150.017 Base-Backbone interact. energy: -1.006 local terms energy: -152.389500 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -42.438 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -598.153889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.153889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.309563 (E_RNA) where: Base-Base interactions energy: -439.764 where: short stacking energy: -168.502 Base-Backbone interact. energy: -0.002 local terms energy: -158.543380 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -563.405705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.405705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.525344 (E_RNA) where: Base-Base interactions energy: -408.060 where: short stacking energy: -147.132 Base-Backbone interact. energy: 1.134 local terms energy: -157.599075 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -40.753 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: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -556.275699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.275699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.221681 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -152.272 Base-Backbone interact. energy: -0.700 local terms energy: -142.934313 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -37.162 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: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -522.631692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.631692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.318462 (E_RNA) where: Base-Base interactions energy: -394.899 where: short stacking energy: -152.448 Base-Backbone interact. energy: 0.143 local terms energy: -130.561702 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -38.484 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -540.051532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.051532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.545848 (E_RNA) where: Base-Base interactions energy: -403.405 where: short stacking energy: -142.611 Base-Backbone interact. energy: -0.770 local terms energy: -136.371158 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -508.880949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.880949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.169741 (E_RNA) where: Base-Base interactions energy: -389.813 where: short stacking energy: -137.970 Base-Backbone interact. energy: -0.970 local terms energy: -119.387256 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -37.686 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -511.500544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.500544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.057230 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.961 local terms energy: -128.191269 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -40.710 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -501.135086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.135086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.787685 (E_RNA) where: Base-Base interactions energy: -366.308 where: short stacking energy: -132.504 Base-Backbone interact. energy: -0.552 local terms energy: -136.927940 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 2.653 (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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -610.421704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.421704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.854322 (E_RNA) where: Base-Base interactions energy: -448.079 where: short stacking energy: -172.400 Base-Backbone interact. energy: -0.238 local terms energy: -162.536870 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -51.756 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: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -567.068798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.068798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.903811 (E_RNA) where: Base-Base interactions energy: -421.753 where: short stacking energy: -157.565 Base-Backbone interact. energy: -0.618 local terms energy: -145.533477 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -40.871 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: 3, replica: 7 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -592.804713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.804713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.042209 (E_RNA) where: Base-Base interactions energy: -432.152 where: short stacking energy: -165.296 Base-Backbone interact. energy: -0.000 local terms energy: -160.889617 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -48.126 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: 322 Temperature: 1.050000 Total energy: -552.749890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.208476 (E_RNA) where: Base-Base interactions energy: -406.437 where: short stacking energy: -146.098 Base-Backbone interact. energy: -0.248 local terms energy: -146.523445 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -41.091 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: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -547.262105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.262105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.702533 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -146.056 Base-Backbone interact. energy: 0.696 local terms energy: -143.201383 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -529.794509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.794509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.388985 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.448 local terms energy: -142.948205 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -40.099 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -528.706361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.706361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789961 (E_RNA) where: Base-Base interactions energy: -394.478 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.572 local terms energy: -134.815822 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -41.027 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -513.443558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.443558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.966305 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -141.996 Base-Backbone interact. energy: 0.513 local terms energy: -140.159639 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -504.746305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.746305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.247244 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -134.795 Base-Backbone interact. energy: -0.860 local terms energy: -133.327931 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 7.501 (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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -509.772406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.772406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.581191 (E_RNA) where: Base-Base interactions energy: -370.765 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.140 local terms energy: -139.818587 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -609.294703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.294703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.658279 (E_RNA) where: Base-Base interactions energy: -445.575 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.122 local terms energy: -163.961230 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -598.132155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.132155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.305506 (E_RNA) where: Base-Base interactions energy: -436.423 where: short stacking energy: -160.958 Base-Backbone interact. energy: -0.042 local terms energy: -161.839624 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -559.454616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.454616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.446355 (E_RNA) where: Base-Base interactions energy: -417.133 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.125 local terms energy: -143.189030 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -41.621 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: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -564.031731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.031731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.300225 (E_RNA) where: Base-Base interactions energy: -415.244 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.303 local terms energy: -150.753048 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -39.900 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -541.051663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.051663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.978273 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.375 local terms energy: -142.535847 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -39.809 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -529.804378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.804378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.689710 (E_RNA) where: Base-Base interactions energy: -392.482 where: short stacking energy: -148.603 Base-Backbone interact. energy: -0.138 local terms energy: -141.069766 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -534.373839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.373839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.799447 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -152.247 Base-Backbone interact. energy: 1.100 local terms energy: -128.025747 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -37.025 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: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -513.854166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.854166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.930864 (E_RNA) where: Base-Base interactions energy: -384.027 where: short stacking energy: -144.738 Base-Backbone interact. energy: 0.335 local terms energy: -131.239204 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -39.901 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -522.784102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.784102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.994465 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.482 local terms energy: -130.517660 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 6.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -488.497785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.497785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.476742 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -137.629 Base-Backbone interact. energy: -0.286 local terms energy: -114.796191 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 5.979 (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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -605.747603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.747603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.916764 (E_RNA) where: Base-Base interactions energy: -440.930 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.001 local terms energy: -164.985947 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.414 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -594.630965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.630965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.753612 (E_RNA) where: Base-Base interactions energy: -443.939 where: short stacking energy: -172.432 Base-Backbone interact. energy: -0.000 local terms energy: -150.814329 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -50.538 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: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -564.527141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.527141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.046331 (E_RNA) where: Base-Base interactions energy: -416.987 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.531 local terms energy: -148.527963 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 1.519 (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: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -553.924211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.924211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.814982 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -150.179 Base-Backbone interact. energy: -0.409 local terms energy: -148.139212 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -43.306 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: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -543.816480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.816480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441669 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -146.403 Base-Backbone interact. energy: 0.164 local terms energy: -147.422032 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -38.835 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: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -535.473006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.473006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.253140 (E_RNA) where: Base-Base interactions energy: -391.533 where: short stacking energy: -140.558 Base-Backbone interact. energy: -0.910 local terms energy: -143.810657 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -544.215608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.215608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.918546 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -154.300 Base-Backbone interact. energy: 2.003 local terms energy: -129.377472 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -524.388801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.388801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.592298 (E_RNA) where: Base-Base interactions energy: -381.132 where: short stacking energy: -134.427 Base-Backbone interact. energy: -0.834 local terms energy: -142.626709 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -504.016953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.016953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.841299 (E_RNA) where: Base-Base interactions energy: -384.290 where: short stacking energy: -146.836 Base-Backbone interact. energy: 0.782 local terms energy: -123.333770 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -510.571310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.571310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.032655 (E_RNA) where: Base-Base interactions energy: -387.945 where: short stacking energy: -144.658 Base-Backbone interact. energy: -2.331 local terms energy: -122.756718 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -40.259 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: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -602.476658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.476658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.758453 (E_RNA) where: Base-Base interactions energy: -441.604 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.003 local terms energy: -161.151167 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.034 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: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -605.681491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.681491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.875742 (E_RNA) where: Base-Base interactions energy: -442.592 where: short stacking energy: -170.130 Base-Backbone interact. energy: -0.001 local terms energy: -163.282158 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -568.205056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.205056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.433537 (E_RNA) where: Base-Base interactions energy: -423.897 where: short stacking energy: -153.278 Base-Backbone interact. energy: 3.809 local terms energy: -148.345607 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -42.207 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -552.520684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.520684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313235 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -148.704 Base-Backbone interact. energy: 0.407 local terms energy: -147.107990 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.616 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -553.658460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.658460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.026499 (E_RNA) where: Base-Base interactions energy: -408.452 where: short stacking energy: -151.537 Base-Backbone interact. energy: 0.224 local terms energy: -145.798929 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -43.400 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -548.651128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.651128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.823739 (E_RNA) where: Base-Base interactions energy: -403.316 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.255 local terms energy: -146.252742 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -40.810 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: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -526.289968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.289968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.416818 (E_RNA) where: Base-Base interactions energy: -390.741 where: short stacking energy: -138.913 Base-Backbone interact. energy: -0.270 local terms energy: -136.405552 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -39.189 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: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -514.636158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.636158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.682966 (E_RNA) where: Base-Base interactions energy: -387.776 where: short stacking energy: -148.859 Base-Backbone interact. energy: 4.363 local terms energy: -133.270563 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -40.429 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: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -504.170441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.170441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.441856 (E_RNA) where: Base-Base interactions energy: -372.451 where: short stacking energy: -132.867 Base-Backbone interact. energy: -1.031 local terms energy: -131.959835 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -40.871 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: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -504.011795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.011795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.246051 (E_RNA) where: Base-Base interactions energy: -387.812 where: short stacking energy: -139.101 Base-Backbone interact. energy: 2.302 local terms energy: -119.735655 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -36.000 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: 1, replica: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -604.775260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.775260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.021465 (E_RNA) where: Base-Base interactions energy: -434.422 where: short stacking energy: -162.055 Base-Backbone interact. energy: 0.007 local terms energy: -170.606985 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.471 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -606.930458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.930458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.234505 (E_RNA) where: Base-Base interactions energy: -437.593 where: short stacking energy: -163.287 Base-Backbone interact. energy: -0.000 local terms energy: -169.641112 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -36.800 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -51.826 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: 326 Temperature: 1.000000 Total energy: -565.216522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.216522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.481913 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -157.528 Base-Backbone interact. energy: -1.031 local terms energy: -138.160075 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -543.235172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.235172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.109181 (E_RNA) where: Base-Base interactions energy: -407.103 where: short stacking energy: -147.172 Base-Backbone interact. energy: -1.236 local terms energy: -136.867898 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -547.475850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.475850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.939649 (E_RNA) where: Base-Base interactions energy: -412.164 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.622 local terms energy: -135.153229 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -544.876833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.876833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.590973 (E_RNA) where: Base-Base interactions energy: -406.382 where: short stacking energy: -145.242 Base-Backbone interact. energy: 2.151 local terms energy: -141.359040 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -516.858208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.858208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.604333 (E_RNA) where: Base-Base interactions energy: -375.419 where: short stacking energy: -137.630 Base-Backbone interact. energy: -1.949 local terms energy: -141.235864 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -41.068 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: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -509.711803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.711803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.841654 (E_RNA) where: Base-Base interactions energy: -379.709 where: short stacking energy: -134.415 Base-Backbone interact. energy: 2.509 local terms energy: -133.641423 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -39.764 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: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -508.621442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.224957 (E_RNA) where: Base-Base interactions energy: -381.254 where: short stacking energy: -139.649 Base-Backbone interact. energy: 1.916 local terms energy: -130.886840 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -38.219 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -495.922175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.922175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.683535 (E_RNA) where: Base-Base interactions energy: -370.821 where: short stacking energy: -130.825 Base-Backbone interact. energy: -0.644 local terms energy: -127.217948 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 2.761 (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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -604.704290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.704290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.084725 (E_RNA) where: Base-Base interactions energy: -440.276 where: short stacking energy: -160.559 Base-Backbone interact. energy: -0.015 local terms energy: -164.793957 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -565.796251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.477858 (E_RNA) where: Base-Base interactions energy: -420.047 where: short stacking energy: -150.662 Base-Backbone interact. energy: -1.588 local terms energy: -144.842617 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -39.884 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: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -596.464685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.464685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.791245 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.000 local terms energy: -161.062622 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -563.570370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.570370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.038016 (E_RNA) where: Base-Base interactions energy: -417.823 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.596 local terms energy: -146.484801 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -42.517 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -549.252554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.252554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.077567 (E_RNA) where: Base-Base interactions energy: -406.829 where: short stacking energy: -145.932 Base-Backbone interact. energy: 1.944 local terms energy: -145.192889 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -40.579 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -539.754049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.754049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.922133 (E_RNA) where: Base-Base interactions energy: -399.099 where: short stacking energy: -141.291 Base-Backbone interact. energy: 1.101 local terms energy: -142.062160 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -531.241446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.241446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.900174 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -132.593 Base-Backbone interact. energy: -0.545 local terms energy: -141.831033 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -537.240079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.240079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.873241 (E_RNA) where: Base-Base interactions energy: -396.365 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.735 local terms energy: -141.773237 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -40.135 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: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -503.849134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.849134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.255154 (E_RNA) where: Base-Base interactions energy: -392.020 where: short stacking energy: -140.954 Base-Backbone interact. energy: -0.616 local terms energy: -111.619023 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -504.891251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.891251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.197460 (E_RNA) where: Base-Base interactions energy: -374.678 where: short stacking energy: -138.868 Base-Backbone interact. energy: -0.125 local terms energy: -131.395329 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -583.249298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.249298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.562165 (E_RNA) where: Base-Base interactions energy: -426.873 where: short stacking energy: -150.730 Base-Backbone interact. energy: 1.639 local terms energy: -158.328521 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -597.456671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.456671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647959 (E_RNA) where: Base-Base interactions energy: -437.936 where: short stacking energy: -166.907 Base-Backbone interact. energy: -0.051 local terms energy: -161.190197 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.530 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -590.431817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.431817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.968064 (E_RNA) where: Base-Base interactions energy: -431.721 where: short stacking energy: -165.044 Base-Backbone interact. energy: -0.001 local terms energy: -159.246738 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -559.469778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.469778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.465479 (E_RNA) where: Base-Base interactions energy: -414.271 where: short stacking energy: -151.141 Base-Backbone interact. energy: 1.690 local terms energy: -147.884657 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -39.233 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -546.969647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.969647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.571564 (E_RNA) where: Base-Base interactions energy: -405.912 where: short stacking energy: -146.314 Base-Backbone interact. energy: -2.009 local terms energy: -139.672066 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -551.315043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.315043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.400903 (E_RNA) where: Base-Base interactions energy: -407.341 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.324 local terms energy: -144.735824 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -41.164 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -525.127888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.127888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.031397 (E_RNA) where: Base-Base interactions energy: -389.518 where: short stacking energy: -140.353 Base-Backbone interact. energy: -0.230 local terms energy: -136.282761 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -38.307 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -537.998305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.998305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.930782 (E_RNA) where: Base-Base interactions energy: -397.646 where: short stacking energy: -147.665 Base-Backbone interact. energy: 3.790 local terms energy: -145.074710 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -497.842020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.842020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.015497 (E_RNA) where: Base-Base interactions energy: -377.488 where: short stacking energy: -141.911 Base-Backbone interact. energy: 1.095 local terms energy: -129.622369 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -483.442182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.442182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.909301 (E_RNA) where: Base-Base interactions energy: -371.589 where: short stacking energy: -136.351 Base-Backbone interact. energy: -0.607 local terms energy: -118.712424 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 7.467 (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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -570.906207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.906207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.994561 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -152.712 Base-Backbone interact. energy: -1.222 local terms energy: -147.311162 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -39.066 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -601.791409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.791409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.988063 (E_RNA) where: Base-Base interactions energy: -438.392 where: short stacking energy: -168.112 Base-Backbone interact. energy: 0.832 local terms energy: -164.427631 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.907 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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -582.409080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.409080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.644791 (E_RNA) where: Base-Base interactions energy: -433.412 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.247 local terms energy: -148.986500 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -553.341884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.341884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.668567 (E_RNA) where: Base-Base interactions energy: -408.489 where: short stacking energy: -142.813 Base-Backbone interact. energy: 0.483 local terms energy: -149.530221 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -546.628817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.628817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.461824 (E_RNA) where: Base-Base interactions energy: -401.073 where: short stacking energy: -143.587 Base-Backbone interact. energy: -1.712 local terms energy: -144.677062 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -40.120 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: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -532.309685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.309685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897122 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -144.713 Base-Backbone interact. energy: 0.095 local terms energy: -127.627472 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -37.715 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: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -527.772955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.772955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.637322 (E_RNA) where: Base-Base interactions energy: -392.034 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.903 local terms energy: -135.699588 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -37.738 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -540.740572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.740572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.670854 (E_RNA) where: Base-Base interactions energy: -391.954 where: short stacking energy: -144.541 Base-Backbone interact. energy: 0.217 local terms energy: -150.934070 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -41.904 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: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -495.035201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.035201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.187698 (E_RNA) where: Base-Base interactions energy: -373.831 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.331 local terms energy: -122.025464 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -483.268238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.268238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.388272 (E_RNA) where: Base-Base interactions energy: -349.012 where: short stacking energy: -135.984 Base-Backbone interact. energy: -0.680 local terms energy: -135.696088 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -36.992 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: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -606.455339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.455339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.775500 (E_RNA) where: Base-Base interactions energy: -441.919 where: short stacking energy: -166.426 Base-Backbone interact. energy: -0.002 local terms energy: -164.855076 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -560.978039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.978039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.938362 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.429 local terms energy: -148.382060 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -38.765 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -568.244236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.717088 (E_RNA) where: Base-Base interactions energy: -423.204 where: short stacking energy: -154.665 Base-Backbone interact. energy: 1.182 local terms energy: -147.783578 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -585.203252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.203252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.537352 (E_RNA) where: Base-Base interactions energy: -425.192 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.001 local terms energy: -160.344302 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -545.168704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.168704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.000150 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -151.438 Base-Backbone interact. energy: -0.642 local terms energy: -140.290644 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -36.520 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: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -545.385931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.385931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.903261 (E_RNA) where: Base-Base interactions energy: -410.593 where: short stacking energy: -155.364 Base-Backbone interact. energy: 4.118 local terms energy: -140.428201 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -41.960 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: 7, replica: 10 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -517.317545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.317545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.087594 (E_RNA) where: Base-Base interactions energy: -388.186 where: short stacking energy: -135.599 Base-Backbone interact. energy: 0.516 local terms energy: -130.417988 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -510.830941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.830941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.543558 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -145.490 Base-Backbone interact. energy: -1.849 local terms energy: -120.479618 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -523.475847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.475847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.599916 (E_RNA) where: Base-Base interactions energy: -394.391 where: short stacking energy: -144.443 Base-Backbone interact. energy: 0.085 local terms energy: -132.294618 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -493.828554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.828554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.348477 (E_RNA) where: Base-Base interactions energy: -361.556 where: short stacking energy: -128.608 Base-Backbone interact. energy: -0.297 local terms energy: -132.496038 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -37.161 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: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -614.191687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.191687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.262417 (E_RNA) where: Base-Base interactions energy: -451.189 where: short stacking energy: -171.622 Base-Backbone interact. energy: -0.000 local terms energy: -163.072938 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -50.474 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: 331 Temperature: 0.950000 Total energy: -570.190297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.190297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.959241 (E_RNA) where: Base-Base interactions energy: -424.289 where: short stacking energy: -161.706 Base-Backbone interact. energy: -0.286 local terms energy: -146.384434 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -38.167 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: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -581.012915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.012915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245120 (E_RNA) where: Base-Base interactions energy: -429.434 where: short stacking energy: -155.971 Base-Backbone interact. energy: 3.361 local terms energy: -155.172182 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -40.387 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -586.017738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.017738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387206 (E_RNA) where: Base-Base interactions energy: -435.456 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.002 local terms energy: -152.474917 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -552.794543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.794543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.499815 (E_RNA) where: Base-Base interactions energy: -404.882 where: short stacking energy: -145.295 Base-Backbone interact. energy: 0.490 local terms energy: -149.108346 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -39.434 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -533.807424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.807424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.055313 (E_RNA) where: Base-Base interactions energy: -400.725 where: short stacking energy: -146.522 Base-Backbone interact. energy: -1.029 local terms energy: -134.301901 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -530.825863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.825863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.486897 (E_RNA) where: Base-Base interactions energy: -397.225 where: short stacking energy: -150.307 Base-Backbone interact. energy: 1.303 local terms energy: -135.565844 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -506.510927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.510927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.843481 (E_RNA) where: Base-Base interactions energy: -381.774 where: short stacking energy: -142.326 Base-Backbone interact. energy: -0.611 local terms energy: -127.459380 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -510.393888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.393888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.646134 (E_RNA) where: Base-Base interactions energy: -371.667 where: short stacking energy: -137.253 Base-Backbone interact. energy: -0.756 local terms energy: -139.223623 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -470.196711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.196711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.856258 (E_RNA) where: Base-Base interactions energy: -353.061 where: short stacking energy: -131.047 Base-Backbone interact. energy: -1.297 local terms energy: -119.498424 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -33.734 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: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -606.417388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.417388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.572000 (E_RNA) where: Base-Base interactions energy: -441.676 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.001 local terms energy: -165.666314 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -51.676 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -571.826730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.826730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.276875 (E_RNA) where: Base-Base interactions energy: -418.302 where: short stacking energy: -151.212 Base-Backbone interact. energy: -0.925 local terms energy: -153.049795 where: bonds (distance) C4'-P energy: -30.961 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -595.628293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.628293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.678650 (E_RNA) where: Base-Base interactions energy: -436.357 where: short stacking energy: -158.530 Base-Backbone interact. energy: -0.575 local terms energy: -158.745955 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -566.100041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.100041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.565619 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -150.527 Base-Backbone interact. energy: 1.951 local terms energy: -150.408407 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -551.283313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.283313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.824964 (E_RNA) where: Base-Base interactions energy: -414.130 where: short stacking energy: -150.533 Base-Backbone interact. energy: 0.878 local terms energy: -138.573535 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -529.615828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.615828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.002706 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -145.731 Base-Backbone interact. energy: -0.364 local terms energy: -130.984928 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -40.010 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: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -543.479548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.479548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.392921 (E_RNA) where: Base-Base interactions energy: -413.634 where: short stacking energy: -150.925 Base-Backbone interact. energy: -0.085 local terms energy: -130.674008 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -42.127 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -507.034865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.034865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.232278 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.224 local terms energy: -137.091575 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -512.884172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.884172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.645226 (E_RNA) where: Base-Base interactions energy: -376.808 where: short stacking energy: -130.265 Base-Backbone interact. energy: 0.345 local terms energy: -137.182736 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -38.733 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: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -493.946780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.946780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.874925 (E_RNA) where: Base-Base interactions energy: -366.663 where: short stacking energy: -140.170 Base-Backbone interact. energy: -2.251 local terms energy: -130.961242 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -607.390070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.390070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.478759 (E_RNA) where: Base-Base interactions energy: -446.805 where: short stacking energy: -170.448 Base-Backbone interact. energy: -0.002 local terms energy: -160.671300 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -603.233508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.233508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.655983 (E_RNA) where: Base-Base interactions energy: -443.516 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.001 local terms energy: -160.673000 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -570.887614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.887614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.053109 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -154.577 Base-Backbone interact. energy: -1.468 local terms energy: -151.641625 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -43.067 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: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -546.977193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.977193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.775066 (E_RNA) where: Base-Base interactions energy: -411.102 where: short stacking energy: -151.885 Base-Backbone interact. energy: 0.108 local terms energy: -136.781442 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -40.845 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -553.194362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.194362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.673478 (E_RNA) where: Base-Base interactions energy: -398.356 where: short stacking energy: -142.607 Base-Backbone interact. energy: -0.099 local terms energy: -155.218689 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -41.593 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -541.391918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.391918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.483462 (E_RNA) where: Base-Base interactions energy: -408.328 where: short stacking energy: -157.377 Base-Backbone interact. energy: 0.599 local terms energy: -134.754866 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -37.330 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: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -523.660190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.660190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.214051 (E_RNA) where: Base-Base interactions energy: -377.714 where: short stacking energy: -132.396 Base-Backbone interact. energy: 0.514 local terms energy: -147.013817 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -511.962745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.962745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.352835 (E_RNA) where: Base-Base interactions energy: -377.794 where: short stacking energy: -147.953 Base-Backbone interact. energy: 0.312 local terms energy: -135.870781 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -38.025 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -510.320027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.320027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.438519 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -141.766 Base-Backbone interact. energy: 0.232 local terms energy: -127.667758 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -15.893 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -41.601 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: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -483.897953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.897953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.231401 (E_RNA) where: Base-Base interactions energy: -356.290 where: short stacking energy: -128.275 Base-Backbone interact. energy: -0.865 local terms energy: -131.076385 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -611.620155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.620155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.954943 (E_RNA) where: Base-Base interactions energy: -441.558 where: short stacking energy: -168.894 Base-Backbone interact. energy: -0.290 local terms energy: -170.107502 where: bonds (distance) C4'-P energy: -31.757 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -606.735634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.735634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.760924 (E_RNA) where: Base-Base interactions energy: -441.355 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.243 local terms energy: -165.162908 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -569.207432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.207432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710828 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -151.897 Base-Backbone interact. energy: -1.443 local terms energy: -145.310413 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -40.800 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -553.669507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.669507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.353091 (E_RNA) where: Base-Base interactions energy: -410.659 where: short stacking energy: -153.463 Base-Backbone interact. energy: -1.191 local terms energy: -142.503226 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -40.416 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -544.442351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.442351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.929065 (E_RNA) where: Base-Base interactions energy: -416.601 where: short stacking energy: -150.279 Base-Backbone interact. energy: 3.211 local terms energy: -132.538486 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -39.811 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -535.960630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.960630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.558949 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.559 local terms energy: -145.652936 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -40.076 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: 1 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -526.232136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.232136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.630415 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -132.833 Base-Backbone interact. energy: -0.781 local terms energy: -134.977703 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -507.724158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.724158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.483955 (E_RNA) where: Base-Base interactions energy: -372.677 where: short stacking energy: -142.031 Base-Backbone interact. energy: 3.185 local terms energy: -140.991912 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 2.760 (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: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -485.800202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.800202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.622097 (E_RNA) where: Base-Base interactions energy: -361.418 where: short stacking energy: -132.831 Base-Backbone interact. energy: -0.434 local terms energy: -125.769464 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -481.794645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.794645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.635969 (E_RNA) where: Base-Base interactions energy: -368.774 where: short stacking energy: -132.002 Base-Backbone interact. energy: 1.057 local terms energy: -114.919247 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -34.205 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: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -609.554570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.554570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.588319 (E_RNA) where: Base-Base interactions energy: -439.362 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.002 local terms energy: -170.224945 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -605.740456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.740456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.957044 (E_RNA) where: Base-Base interactions energy: -444.818 where: short stacking energy: -169.800 Base-Backbone interact. energy: -0.001 local terms energy: -161.138266 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -51.150 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -568.072354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492657 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.470 local terms energy: -139.646557 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -556.551404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.551404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.846749 (E_RNA) where: Base-Base interactions energy: -409.172 where: short stacking energy: -148.223 Base-Backbone interact. energy: -1.234 local terms energy: -146.441082 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -41.871 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -542.914700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.914700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.921155 (E_RNA) where: Base-Base interactions energy: -400.056 where: short stacking energy: -145.381 Base-Backbone interact. energy: 0.222 local terms energy: -144.087914 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -39.154 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: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -526.052043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.052043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.326930 (E_RNA) where: Base-Base interactions energy: -391.025 where: short stacking energy: -142.940 Base-Backbone interact. energy: 1.906 local terms energy: -140.207636 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -38.450 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -542.364283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.364283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538837 (E_RNA) where: Base-Base interactions energy: -406.229 where: short stacking energy: -148.451 Base-Backbone interact. energy: 5.630 local terms energy: -142.939206 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -40.224 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -512.188458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.188458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.730811 (E_RNA) where: Base-Base interactions energy: -377.573 where: short stacking energy: -140.648 Base-Backbone interact. energy: -2.089 local terms energy: -137.068225 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 4.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -489.489357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.489357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.028492 (E_RNA) where: Base-Base interactions energy: -370.630 where: short stacking energy: -132.953 Base-Backbone interact. energy: 1.804 local terms energy: -125.202351 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -449.504438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.504438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.206676 (E_RNA) where: Base-Base interactions energy: -337.742 where: short stacking energy: -127.571 Base-Backbone interact. energy: -0.946 local terms energy: -112.519185 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -20.277 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -606.960961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.960961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.026106 (E_RNA) where: Base-Base interactions energy: -445.227 where: short stacking energy: -171.849 Base-Backbone interact. energy: -0.041 local terms energy: -161.757411 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -606.735539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.735539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.821700 (E_RNA) where: Base-Base interactions energy: -443.967 where: short stacking energy: -170.353 Base-Backbone interact. energy: -0.285 local terms energy: -162.569567 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -50.672 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: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -574.876383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.876383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.446505 (E_RNA) where: Base-Base interactions energy: -423.358 where: short stacking energy: -157.951 Base-Backbone interact. energy: 3.143 local terms energy: -155.231026 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -43.016 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: 336 Temperature: 1.050000 Total energy: -552.235238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.235238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.495721 (E_RNA) where: Base-Base interactions energy: -406.667 where: short stacking energy: -147.410 Base-Backbone interact. energy: -1.127 local terms energy: -144.700909 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -33.412 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -41.080 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: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -559.545005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.545005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294234 (E_RNA) where: Base-Base interactions energy: -411.953 where: short stacking energy: -155.108 Base-Backbone interact. energy: -0.291 local terms energy: -148.050299 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -38.801 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: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -544.181010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.181010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.534336 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -144.526 Base-Backbone interact. energy: 0.344 local terms energy: -143.611217 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -515.349465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.349465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.653842 (E_RNA) where: Base-Base interactions energy: -386.680 where: short stacking energy: -146.822 Base-Backbone interact. energy: 4.661 local terms energy: -134.634564 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -527.647827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.647827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.395904 (E_RNA) where: Base-Base interactions energy: -389.690 where: short stacking energy: -143.227 Base-Backbone interact. energy: 1.341 local terms energy: -141.046824 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -39.631 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: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -489.109883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.109883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.813749 (E_RNA) where: Base-Base interactions energy: -359.816 where: short stacking energy: -129.345 Base-Backbone interact. energy: 1.179 local terms energy: -134.177065 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -474.997721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.997721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.558811 (E_RNA) where: Base-Base interactions energy: -360.593 where: short stacking energy: -132.146 Base-Backbone interact. energy: -0.793 local terms energy: -116.172731 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -35.941 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -609.404402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.404402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.554932 (E_RNA) where: Base-Base interactions energy: -438.050 where: short stacking energy: -169.243 Base-Backbone interact. energy: -0.010 local terms energy: -171.494119 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -601.986643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.986643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.319457 (E_RNA) where: Base-Base interactions energy: -442.628 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.159 local terms energy: -159.532244 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -36.774 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -566.918945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.918945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.043482 (E_RNA) where: Base-Base interactions energy: -411.950 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.646 local terms energy: -156.447123 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -559.176322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.176322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.752469 (E_RNA) where: Base-Base interactions energy: -412.337 where: short stacking energy: -150.907 Base-Backbone interact. energy: -0.679 local terms energy: -146.736880 where: bonds (distance) C4'-P energy: -26.460 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -40.139 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -555.003353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.003353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.273212 (E_RNA) where: Base-Base interactions energy: -412.257 where: short stacking energy: -148.064 Base-Backbone interact. energy: -1.880 local terms energy: -141.135860 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -40.056 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -540.663196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.663196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.841436 (E_RNA) where: Base-Base interactions energy: -394.439 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.977 local terms energy: -146.425642 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -537.571252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.571252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.243559 (E_RNA) where: Base-Base interactions energy: -401.153 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.884 local terms energy: -136.205918 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -517.932680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.932680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.894438 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -139.758 Base-Backbone interact. energy: 1.052 local terms energy: -131.757100 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -37.714 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: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -509.026304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.026304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.317214 (E_RNA) where: Base-Base interactions energy: -381.409 where: short stacking energy: -142.925 Base-Backbone interact. energy: 1.638 local terms energy: -131.546165 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -42.479 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: 8 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -480.235424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.235424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.632946 (E_RNA) where: Base-Base interactions energy: -357.032 where: short stacking energy: -126.221 Base-Backbone interact. energy: -0.186 local terms energy: -127.414919 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -605.150634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.150634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.368220 (E_RNA) where: Base-Base interactions energy: -444.686 where: short stacking energy: -167.661 Base-Backbone interact. energy: -0.000 local terms energy: -160.682047 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -610.683265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.683265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739628 (E_RNA) where: Base-Base interactions energy: -441.590 where: short stacking energy: -174.906 Base-Backbone interact. energy: -0.001 local terms energy: -169.148136 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -26.697 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -557.407826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.407826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.713055 (E_RNA) where: Base-Base interactions energy: -416.814 where: short stacking energy: -151.417 Base-Backbone interact. energy: 1.495 local terms energy: -142.393447 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -551.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.299243 (E_RNA) where: Base-Base interactions energy: -414.042 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.172 local terms energy: -137.085690 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -553.489114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.489114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.746610 (E_RNA) where: Base-Base interactions energy: -416.659 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.482 local terms energy: -139.551980 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -543.915952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.915952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.489481 (E_RNA) where: Base-Base interactions energy: -402.471 where: short stacking energy: -146.243 Base-Backbone interact. energy: -0.636 local terms energy: -141.382205 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -38.904 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -522.218251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.218251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.174057 (E_RNA) where: Base-Base interactions energy: -380.565 where: short stacking energy: -127.929 Base-Backbone interact. energy: 0.452 local terms energy: -143.060760 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -521.194992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.194992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.006828 (E_RNA) where: Base-Base interactions energy: -401.144 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.312 local terms energy: -120.550361 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -512.340251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.340251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.160419 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -140.020 Base-Backbone interact. energy: 1.678 local terms energy: -121.087220 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -488.819120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.819120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.091879 (E_RNA) where: Base-Base interactions energy: -363.391 where: short stacking energy: -133.934 Base-Backbone interact. energy: 0.076 local terms energy: -127.777200 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 2.273 (S_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: 339 Temperature: 0.900000 Total energy: -619.020586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.020586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.097007 (E_RNA) where: Base-Base interactions energy: -449.382 where: short stacking energy: -171.176 Base-Backbone interact. energy: -0.003 local terms energy: -169.712075 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -596.319257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.319257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.584927 (E_RNA) where: Base-Base interactions energy: -437.835 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.001 local terms energy: -158.748441 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -559.688940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.688940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.992656 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -154.103 Base-Backbone interact. energy: -0.052 local terms energy: -151.255750 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -562.221161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.510652 (E_RNA) where: Base-Base interactions energy: -419.199 where: short stacking energy: -146.020 Base-Backbone interact. energy: 1.690 local terms energy: -145.001630 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -39.821 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -550.705131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.705131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.491633 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -151.209 Base-Backbone interact. energy: -1.025 local terms energy: -144.492126 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -544.296507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.296507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.129332 (E_RNA) where: Base-Base interactions energy: -406.037 where: short stacking energy: -149.003 Base-Backbone interact. energy: 0.305 local terms energy: -139.397326 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -506.159693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.159693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.105374 (E_RNA) where: Base-Base interactions energy: -381.662 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.331 local terms energy: -126.111863 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -36.212 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: 339 Temperature: 1.250000 Total energy: -529.305115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.305115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.943599 (E_RNA) where: Base-Base interactions energy: -395.176 where: short stacking energy: -143.934 Base-Backbone interact. energy: -0.438 local terms energy: -134.329076 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -35.090 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: 9, replica: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -524.286152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.286152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.318494 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -146.501 Base-Backbone interact. energy: 7.825 local terms energy: -140.681556 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -39.803 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -498.991546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.991546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.080684 (E_RNA) where: Base-Base interactions energy: -369.950 where: short stacking energy: -129.207 Base-Backbone interact. energy: -0.974 local terms energy: -129.156269 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -615.338488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.338488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.618308 (E_RNA) where: Base-Base interactions energy: -445.197 where: short stacking energy: -171.428 Base-Backbone interact. energy: -0.009 local terms energy: -170.412441 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -600.737172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.778450 (E_RNA) where: Base-Base interactions energy: -450.768 where: short stacking energy: -169.196 Base-Backbone interact. energy: -0.000 local terms energy: -150.010617 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -559.280046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.280046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.164682 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -157.307 Base-Backbone interact. energy: -1.877 local terms energy: -142.555022 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -554.317931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.317931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898198 (E_RNA) where: Base-Base interactions energy: -396.552 where: short stacking energy: -140.454 Base-Backbone interact. energy: -0.364 local terms energy: -157.982440 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -40.447 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -552.918400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.918400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.288504 (E_RNA) where: Base-Base interactions energy: -411.138 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.346 local terms energy: -141.804580 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -40.745 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -542.681954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.681954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.577465 (E_RNA) where: Base-Base interactions energy: -391.596 where: short stacking energy: -140.043 Base-Backbone interact. energy: -1.600 local terms energy: -150.381488 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -38.829 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -529.274033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.274033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.898319 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -143.177 Base-Backbone interact. energy: -1.775 local terms energy: -141.898313 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -520.397801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.397801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.915149 (E_RNA) where: Base-Base interactions energy: -391.216 where: short stacking energy: -145.398 Base-Backbone interact. energy: -1.373 local terms energy: -128.325894 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -39.881 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: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -501.986261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.986261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.863766 (E_RNA) where: Base-Base interactions energy: -374.714 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.185 local terms energy: -128.965009 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -502.183408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.183408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.115671 (E_RNA) where: Base-Base interactions energy: -383.351 where: short stacking energy: -137.015 Base-Backbone interact. energy: 2.127 local terms energy: -122.891060 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -608.473518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.473518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.962644 (E_RNA) where: Base-Base interactions energy: -441.788 where: short stacking energy: -167.500 Base-Backbone interact. energy: -0.212 local terms energy: -166.962749 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -608.739990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.739990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.944818 (E_RNA) where: Base-Base interactions energy: -440.430 where: short stacking energy: -165.426 Base-Backbone interact. energy: 0.632 local terms energy: -170.329694 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -51.663 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -570.943441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.068336 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.362 local terms energy: -151.535299 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -41.455 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: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -551.884110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.884110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.991200 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -144.402 Base-Backbone interact. energy: 0.238 local terms energy: -145.905579 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -40.346 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -566.331086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.331086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.861430 (E_RNA) where: Base-Base interactions energy: -416.047 where: short stacking energy: -156.016 Base-Backbone interact. energy: 0.625 local terms energy: -151.439484 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -40.453 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -519.574959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.574959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.236144 (E_RNA) where: Base-Base interactions energy: -384.938 where: short stacking energy: -140.685 Base-Backbone interact. energy: -0.327 local terms energy: -136.971143 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -514.420213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.420213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.044327 (E_RNA) where: Base-Base interactions energy: -382.891 where: short stacking energy: -143.197 Base-Backbone interact. energy: 0.138 local terms energy: -136.291296 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -37.198 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -539.295425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.295425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.079206 (E_RNA) where: Base-Base interactions energy: -399.074 where: short stacking energy: -151.067 Base-Backbone interact. energy: 2.697 local terms energy: -143.701875 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -509.802774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.802774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.374364 (E_RNA) where: Base-Base interactions energy: -380.331 where: short stacking energy: -143.258 Base-Backbone interact. energy: -0.812 local terms energy: -131.231317 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -500.779773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.779773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.508090 (E_RNA) where: Base-Base interactions energy: -380.113 where: short stacking energy: -140.597 Base-Backbone interact. energy: 0.273 local terms energy: -122.668484 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -609.923499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.923499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.332675 (E_RNA) where: Base-Base interactions energy: -441.060 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.001 local terms energy: -169.271119 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -26.685 tors. eta vs tors. theta energy: -48.433 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: 342 Temperature: 0.950000 Total energy: -600.165166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.165166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.754581 (E_RNA) where: Base-Base interactions energy: -430.946 where: short stacking energy: -165.373 Base-Backbone interact. energy: -0.002 local terms energy: -169.807140 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -52.399 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -566.772438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.244286 (E_RNA) where: Base-Base interactions energy: -421.049 where: short stacking energy: -151.782 Base-Backbone interact. energy: 0.307 local terms energy: -146.502170 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -38.663 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: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -553.787732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.206134 (E_RNA) where: Base-Base interactions energy: -407.262 where: short stacking energy: -147.885 Base-Backbone interact. energy: -1.291 local terms energy: -145.653177 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -28.177 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -41.157 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -548.335244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.335244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.065550 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -150.728 Base-Backbone interact. energy: 0.510 local terms energy: -134.891501 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -39.481 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: 342 Temperature: 1.150000 Total energy: -558.398293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.398293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.966831 (E_RNA) where: Base-Base interactions energy: -419.590 where: short stacking energy: -153.180 Base-Backbone interact. energy: 0.040 local terms energy: -139.417444 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -40.759 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: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -527.184003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.184003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.199215 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -136.784 Base-Backbone interact. energy: 1.772 local terms energy: -139.796077 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -39.827 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -521.053670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.053670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.442431 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -135.320 Base-Backbone interact. energy: 3.334 local terms energy: -137.939686 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -501.726073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.726073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.020740 (E_RNA) where: Base-Base interactions energy: -375.590 where: short stacking energy: -133.634 Base-Backbone interact. energy: 3.294 local terms energy: -133.725102 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -499.866803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.866803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.658737 (E_RNA) where: Base-Base interactions energy: -375.852 where: short stacking energy: -137.942 Base-Backbone interact. energy: 0.391 local terms energy: -126.198232 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 1.792 (S_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: 343 Temperature: 0.900000 Total energy: -607.370338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.370338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.759382 (E_RNA) where: Base-Base interactions energy: -440.366 where: short stacking energy: -169.239 Base-Backbone interact. energy: -0.000 local terms energy: -167.393019 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -50.624 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: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -610.418283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.418283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.496808 (E_RNA) where: Base-Base interactions energy: -442.761 where: short stacking energy: -166.688 Base-Backbone interact. energy: -0.001 local terms energy: -167.734701 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -36.367 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -53.714 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -553.129230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.129230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.955442 (E_RNA) where: Base-Base interactions energy: -410.535 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.737 local terms energy: -144.473342 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -555.129104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.129104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.487871 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -148.835 Base-Backbone interact. energy: 2.432 local terms energy: -146.494466 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -39.886 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: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -554.188398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.188398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883072 (E_RNA) where: Base-Base interactions energy: -405.779 where: short stacking energy: -156.088 Base-Backbone interact. energy: 0.318 local terms energy: -149.422560 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -558.398352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.398352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.872762 (E_RNA) where: Base-Base interactions energy: -412.684 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.399 local terms energy: -145.789462 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -41.588 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: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -512.415918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.415918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.776815 (E_RNA) where: Base-Base interactions energy: -385.191 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.110 local terms energy: -131.476368 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -516.112579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.112579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.494249 (E_RNA) where: Base-Base interactions energy: -384.399 where: short stacking energy: -135.256 Base-Backbone interact. energy: 1.041 local terms energy: -133.136448 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -27.980 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -525.214904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.214904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.482206 (E_RNA) where: Base-Base interactions energy: -396.932 where: short stacking energy: -141.911 Base-Backbone interact. energy: -0.769 local terms energy: -128.781530 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -483.609156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.609156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.955173 (E_RNA) where: Base-Base interactions energy: -367.676 where: short stacking energy: -132.470 Base-Backbone interact. energy: -1.913 local terms energy: -118.366092 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -609.887087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.887087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.203079 (E_RNA) where: Base-Base interactions energy: -437.211 where: short stacking energy: -168.763 Base-Backbone interact. energy: -0.634 local terms energy: -172.358729 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.189 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: 7 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -604.033709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.033709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.094195 (E_RNA) where: Base-Base interactions energy: -442.901 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.049 local terms energy: -161.144960 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -559.591779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.591779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.888399 (E_RNA) where: Base-Base interactions energy: -414.286 where: short stacking energy: -144.407 Base-Backbone interact. energy: -1.720 local terms energy: -143.882549 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -40.244 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: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -551.269512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.269512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.455656 (E_RNA) where: Base-Base interactions energy: -406.427 where: short stacking energy: -152.279 Base-Backbone interact. energy: 0.201 local terms energy: -146.229422 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -32.994 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -37.917 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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -559.094512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.233546 (E_RNA) where: Base-Base interactions energy: -424.082 where: short stacking energy: -156.061 Base-Backbone interact. energy: 2.036 local terms energy: -137.187407 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -39.747 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: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -536.032131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.032131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.514028 (E_RNA) where: Base-Base interactions energy: -392.763 where: short stacking energy: -139.593 Base-Backbone interact. energy: -1.330 local terms energy: -142.421015 where: bonds (distance) C4'-P energy: -29.662 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -526.314248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.314248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.858735 (E_RNA) where: Base-Base interactions energy: -394.570 where: short stacking energy: -141.101 Base-Backbone interact. energy: -1.025 local terms energy: -133.262874 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -518.262233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.100889 (E_RNA) where: Base-Base interactions energy: -379.029 where: short stacking energy: -141.376 Base-Backbone interact. energy: -0.611 local terms energy: -139.460551 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -507.862724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.862724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.543331 (E_RNA) where: Base-Base interactions energy: -381.933 where: short stacking energy: -141.714 Base-Backbone interact. energy: 0.235 local terms energy: -126.844783 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.697 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -491.069631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.069631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.104549 (E_RNA) where: Base-Base interactions energy: -373.447 where: short stacking energy: -135.249 Base-Backbone interact. energy: 1.892 local terms energy: -121.549437 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -609.596489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.596489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.817995 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.123 local terms energy: -170.797837 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -569.993159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.993159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.572275 (E_RNA) where: Base-Base interactions energy: -421.852 where: short stacking energy: -152.175 Base-Backbone interact. energy: -0.154 local terms energy: -148.566174 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -39.568 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -597.111784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.111784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.502948 (E_RNA) where: Base-Base interactions energy: -446.334 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.042 local terms energy: -151.127495 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.595 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: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -546.915297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.915297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.281486 (E_RNA) where: Base-Base interactions energy: -401.218 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.869 local terms energy: -145.194239 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -38.607 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -545.870101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.870101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.429281 (E_RNA) where: Base-Base interactions energy: -415.344 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.485 local terms energy: -130.600359 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -37.392 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: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -546.312314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.312314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.198166 (E_RNA) where: Base-Base interactions energy: -401.828 where: short stacking energy: -151.242 Base-Backbone interact. energy: 0.902 local terms energy: -146.272698 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -542.218576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.218576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.427009 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -152.763 Base-Backbone interact. energy: 3.919 local terms energy: -141.489113 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -522.597926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.597926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.060136 (E_RNA) where: Base-Base interactions energy: -392.306 where: short stacking energy: -144.585 Base-Backbone interact. energy: 4.118 local terms energy: -134.871248 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -506.554243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.554243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.611931 (E_RNA) where: Base-Base interactions energy: -389.608 where: short stacking energy: -146.377 Base-Backbone interact. energy: -0.568 local terms energy: -118.435823 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -37.886 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: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -497.810688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.810688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.793605 (E_RNA) where: Base-Base interactions energy: -375.711 where: short stacking energy: -143.640 Base-Backbone interact. energy: -0.485 local terms energy: -123.597343 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -613.338597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.338597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.619936 (E_RNA) where: Base-Base interactions energy: -444.770 where: short stacking energy: -170.446 Base-Backbone interact. energy: -0.006 local terms energy: -168.843431 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -53.011 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: 346 Temperature: 0.950000 Total energy: -570.235909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.235909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.446735 (E_RNA) where: Base-Base interactions energy: -430.031 where: short stacking energy: -156.422 Base-Backbone interact. energy: 0.366 local terms energy: -140.781437 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -38.911 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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -596.770496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.770496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.198790 (E_RNA) where: Base-Base interactions energy: -434.362 where: short stacking energy: -164.958 Base-Backbone interact. energy: -0.290 local terms energy: -162.547524 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -554.341970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.341970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.781287 (E_RNA) where: Base-Base interactions energy: -412.956 where: short stacking energy: -151.995 Base-Backbone interact. energy: 2.899 local terms energy: -144.725145 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -548.548421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.719855 (E_RNA) where: Base-Base interactions energy: -396.917 where: short stacking energy: -141.014 Base-Backbone interact. energy: -0.840 local terms energy: -151.963498 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -548.108092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.594601 (E_RNA) where: Base-Base interactions energy: -410.783 where: short stacking energy: -148.581 Base-Backbone interact. energy: 3.449 local terms energy: -141.260516 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -41.205 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -532.142064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.142064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.755193 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -145.510 Base-Backbone interact. energy: 0.078 local terms energy: -134.953368 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -520.871353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.871353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.325259 (E_RNA) where: Base-Base interactions energy: -392.006 where: short stacking energy: -141.891 Base-Backbone interact. energy: 4.132 local terms energy: -134.451043 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -38.121 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: 346 Temperature: 1.300000 Total energy: -495.626140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.626140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.239963 (E_RNA) where: Base-Base interactions energy: -378.497 where: short stacking energy: -134.251 Base-Backbone interact. energy: -0.435 local terms energy: -119.307800 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -10.690 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -489.400884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.400884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.147072 (E_RNA) where: Base-Base interactions energy: -370.930 where: short stacking energy: -129.300 Base-Backbone interact. energy: 0.119 local terms energy: -125.335740 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -609.141342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.141342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.257419 (E_RNA) where: Base-Base interactions energy: -442.069 where: short stacking energy: -168.828 Base-Backbone interact. energy: -0.003 local terms energy: -168.043844 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -596.589272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.589272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.617013 (E_RNA) where: Base-Base interactions energy: -441.187 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.042 local terms energy: -155.387605 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.419 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: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -568.415680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.415680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.717287 (E_RNA) where: Base-Base interactions energy: -423.616 where: short stacking energy: -157.116 Base-Backbone interact. energy: 2.427 local terms energy: -147.527892 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -561.217569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.651362 (E_RNA) where: Base-Base interactions energy: -411.982 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.030 local terms energy: -149.639289 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -543.129411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.129411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.044686 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -144.551 Base-Backbone interact. energy: -0.443 local terms energy: -137.903935 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -38.082 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: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -540.595913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.595913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.390750 (E_RNA) where: Base-Base interactions energy: -396.104 where: short stacking energy: -142.317 Base-Backbone interact. energy: -0.453 local terms energy: -144.833753 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -38.742 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -548.090823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.050389 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -152.972 Base-Backbone interact. energy: -0.481 local terms energy: -139.775830 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -518.686690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.686690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.496209 (E_RNA) where: Base-Base interactions energy: -376.496 where: short stacking energy: -135.449 Base-Backbone interact. energy: -0.482 local terms energy: -142.517902 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -521.851590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.851590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.027276 (E_RNA) where: Base-Base interactions energy: -391.832 where: short stacking energy: -141.280 Base-Backbone interact. energy: 1.953 local terms energy: -133.148236 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -35.959 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -496.735263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.735263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.851169 (E_RNA) where: Base-Base interactions energy: -365.919 where: short stacking energy: -133.300 Base-Backbone interact. energy: -0.525 local terms energy: -134.407185 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -35.373 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: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -616.627505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.627505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.771111 (E_RNA) where: Base-Base interactions energy: -448.712 where: short stacking energy: -166.118 Base-Backbone interact. energy: -0.000 local terms energy: -168.058604 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -599.739151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.739151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.980125 (E_RNA) where: Base-Base interactions energy: -442.214 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.023 local terms energy: -157.743164 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -20.404 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -581.237079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.237079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.481873 (E_RNA) where: Base-Base interactions energy: -426.946 where: short stacking energy: -156.771 Base-Backbone interact. energy: -1.031 local terms energy: -153.504447 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -553.588625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.588625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.023814 (E_RNA) where: Base-Base interactions energy: -420.897 where: short stacking energy: -150.233 Base-Backbone interact. energy: 3.522 local terms energy: -136.648424 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -37.920 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: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -536.986234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.986234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.603697 (E_RNA) where: Base-Base interactions energy: -394.459 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.076 local terms energy: -143.068595 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -541.440060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.440060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.605590 (E_RNA) where: Base-Base interactions energy: -405.444 where: short stacking energy: -148.227 Base-Backbone interact. energy: 0.840 local terms energy: -138.000718 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -531.648906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.648906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.094675 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -145.922 Base-Backbone interact. energy: 2.978 local terms energy: -132.024238 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -38.723 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: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -512.626730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.626730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.398210 (E_RNA) where: Base-Base interactions energy: -391.145 where: short stacking energy: -140.153 Base-Backbone interact. energy: -0.231 local terms energy: -122.021975 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -37.723 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: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -515.330215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.330215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.710603 (E_RNA) where: Base-Base interactions energy: -376.599 where: short stacking energy: -134.821 Base-Backbone interact. energy: 1.657 local terms energy: -141.769200 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -481.327903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.327903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.735798 (E_RNA) where: Base-Base interactions energy: -362.808 where: short stacking energy: -128.354 Base-Backbone interact. energy: -1.731 local terms energy: -120.197072 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -606.174102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.174102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.428979 (E_RNA) where: Base-Base interactions energy: -444.002 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.079 local terms energy: -162.736593 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -595.971623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.971623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.250611 (E_RNA) where: Base-Base interactions energy: -434.972 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.043 local terms energy: -161.235194 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -562.424267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.424267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840661 (E_RNA) where: Base-Base interactions energy: -403.964 where: short stacking energy: -150.180 Base-Backbone interact. energy: -0.590 local terms energy: -158.286249 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -40.833 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: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -546.836430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.836430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.221758 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -143.080 Base-Backbone interact. energy: -1.050 local terms energy: -146.015940 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -40.273 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: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -543.635724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.635724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.838440 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -147.212 Base-Backbone interact. energy: 0.603 local terms energy: -139.533127 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -544.648464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.648464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.296313 (E_RNA) where: Base-Base interactions energy: -399.722 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.330 local terms energy: -145.244742 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -513.368446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.368446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.620188 (E_RNA) where: Base-Base interactions energy: -382.471 where: short stacking energy: -133.731 Base-Backbone interact. energy: -0.614 local terms energy: -131.535218 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -40.536 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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -529.358787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.358787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.566326 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -142.612 Base-Backbone interact. energy: 0.000 local terms energy: -138.224877 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -37.195 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: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -527.798870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.798870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.560058 (E_RNA) where: Base-Base interactions energy: -399.439 where: short stacking energy: -141.190 Base-Backbone interact. energy: -0.158 local terms energy: -128.962540 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -38.739 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -470.122261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.122261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.557502 (E_RNA) where: Base-Base interactions energy: -350.702 where: short stacking energy: -134.476 Base-Backbone interact. energy: 2.336 local terms energy: -124.190854 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -602.433507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.433507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.908689 (E_RNA) where: Base-Base interactions energy: -432.446 where: short stacking energy: -171.932 Base-Backbone interact. energy: -0.001 local terms energy: -170.461755 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -603.936876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.936876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.264755 (E_RNA) where: Base-Base interactions energy: -434.133 where: short stacking energy: -162.901 Base-Backbone interact. energy: 1.789 local terms energy: -171.920274 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -555.037281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.037281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.216894 (E_RNA) where: Base-Base interactions energy: -409.958 where: short stacking energy: -148.154 Base-Backbone interact. energy: -0.033 local terms energy: -146.225585 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -37.062 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -571.759017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.759017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.102880 (E_RNA) where: Base-Base interactions energy: -422.690 where: short stacking energy: -161.338 Base-Backbone interact. energy: 3.070 local terms energy: -152.482910 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -40.572 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -537.512904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.512904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.861625 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.970 local terms energy: -129.984321 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -39.776 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: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -546.964398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.964398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.863044 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.706 local terms energy: -143.151321 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -39.541 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: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -527.358458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.358458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.852843 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.598 local terms energy: -126.577701 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -37.842 Dist. restrs. and SS energy: 2.494 (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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -506.780771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.780771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.665754 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -140.096 Base-Backbone interact. energy: -0.453 local terms energy: -131.892832 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 3.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -503.810588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.810588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.420023 (E_RNA) where: Base-Base interactions energy: -374.939 where: short stacking energy: -138.816 Base-Backbone interact. energy: 3.049 local terms energy: -132.530107 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -39.931 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -506.387897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.387897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.101000 (E_RNA) where: Base-Base interactions energy: -382.018 where: short stacking energy: -141.952 Base-Backbone interact. energy: -1.018 local terms energy: -129.065119 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -37.058 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -605.990446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.990446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.089893 (E_RNA) where: Base-Base interactions energy: -445.183 where: short stacking energy: -167.680 Base-Backbone interact. energy: -0.241 local terms energy: -160.665496 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -52.461 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: 351 Temperature: 0.950000 Total energy: -605.585125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.585125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.822003 (E_RNA) where: Base-Base interactions energy: -436.817 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.001 local terms energy: -169.004770 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -553.159917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.149634 (E_RNA) where: Base-Base interactions energy: -405.341 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.809 local terms energy: -149.999657 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -40.838 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -563.788688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.788688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060925 (E_RNA) where: Base-Base interactions energy: -413.033 where: short stacking energy: -149.206 Base-Backbone interact. energy: -2.060 local terms energy: -148.967509 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -560.361859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.361859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.978873 (E_RNA) where: Base-Base interactions energy: -422.329 where: short stacking energy: -153.231 Base-Backbone interact. energy: -1.120 local terms energy: -138.603790 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -531.161892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.161892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.423420 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -152.973 Base-Backbone interact. energy: 2.897 local terms energy: -131.996237 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -524.917854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.917854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.854562 (E_RNA) where: Base-Base interactions energy: -380.987 where: short stacking energy: -139.363 Base-Backbone interact. energy: 0.286 local terms energy: -147.153394 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -514.373718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.373718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.845805 (E_RNA) where: Base-Base interactions energy: -384.504 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.504 local terms energy: -130.838585 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -40.675 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -503.502437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.758440 (E_RNA) where: Base-Base interactions energy: -381.807 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.573 local terms energy: -123.378021 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -498.346451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.346451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.488325 (E_RNA) where: Base-Base interactions energy: -375.576 where: short stacking energy: -142.675 Base-Backbone interact. energy: 2.683 local terms energy: -131.594852 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -40.007 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -605.702699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.702699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.874369 (E_RNA) where: Base-Base interactions energy: -441.069 where: short stacking energy: -166.773 Base-Backbone interact. energy: -0.001 local terms energy: -164.804928 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.089 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -595.666353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.666353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.124790 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -167.995 Base-Backbone interact. energy: -0.124 local terms energy: -158.408852 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -49.239 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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -568.423768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.423768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.566540 (E_RNA) where: Base-Base interactions energy: -416.758 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.487 local terms energy: -151.321885 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -552.496769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.496769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.357868 (E_RNA) where: Base-Base interactions energy: -408.347 where: short stacking energy: -147.255 Base-Backbone interact. energy: -0.303 local terms energy: -144.707495 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -39.838 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -547.192888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.192888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.186633 (E_RNA) where: Base-Base interactions energy: -406.015 where: short stacking energy: -148.775 Base-Backbone interact. energy: -1.346 local terms energy: -140.825390 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -550.625417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.625417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.090661 (E_RNA) where: Base-Base interactions energy: -408.225 where: short stacking energy: -142.015 Base-Backbone interact. energy: -1.276 local terms energy: -141.589672 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -524.848409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.848409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.542016 (E_RNA) where: Base-Base interactions energy: -397.627 where: short stacking energy: -141.910 Base-Backbone interact. energy: 1.888 local terms energy: -129.802565 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -517.884038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.884038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.745407 (E_RNA) where: Base-Base interactions energy: -388.340 where: short stacking energy: -139.214 Base-Backbone interact. energy: -0.973 local terms energy: -129.431742 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -39.428 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -520.601044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.601044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.381222 (E_RNA) where: Base-Base interactions energy: -395.537 where: short stacking energy: -142.114 Base-Backbone interact. energy: 1.217 local terms energy: -127.061080 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -39.777 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -501.676617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.676617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.660173 (E_RNA) where: Base-Base interactions energy: -377.404 where: short stacking energy: -136.521 Base-Backbone interact. energy: -0.236 local terms energy: -125.020010 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -604.926985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.926985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.999486 (E_RNA) where: Base-Base interactions energy: -451.983 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.043 local terms energy: -152.974311 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -563.872057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.872057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.372369 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -155.521 Base-Backbone interact. energy: 0.809 local terms energy: -145.808192 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -596.012572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.012572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.146035 (E_RNA) where: Base-Base interactions energy: -444.614 where: short stacking energy: -171.279 Base-Backbone interact. energy: -0.041 local terms energy: -151.754689 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -565.079127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.079127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.561425 (E_RNA) where: Base-Base interactions energy: -419.269 where: short stacking energy: -150.083 Base-Backbone interact. energy: -0.749 local terms energy: -145.544224 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -41.664 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: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -545.806240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.806240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.299192 (E_RNA) where: Base-Base interactions energy: -417.464 where: short stacking energy: -151.372 Base-Backbone interact. energy: 3.428 local terms energy: -132.262577 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -40.814 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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -541.223757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.223757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.762770 (E_RNA) where: Base-Base interactions energy: -406.861 where: short stacking energy: -152.193 Base-Backbone interact. energy: 0.596 local terms energy: -135.497800 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -36.786 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: 7, replica: 10 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -535.240363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.240363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.858639 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.137 local terms energy: -140.116838 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -42.947 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: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -523.343818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.343818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104707 (E_RNA) where: Base-Base interactions energy: -396.284 where: short stacking energy: -140.707 Base-Backbone interact. energy: 0.155 local terms energy: -127.976253 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -516.710039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.710039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.938766 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -141.449 Base-Backbone interact. energy: 1.812 local terms energy: -132.732048 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -36.138 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -481.687037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.687037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.468872 (E_RNA) where: Base-Base interactions energy: -367.100 where: short stacking energy: -127.426 Base-Backbone interact. energy: -1.409 local terms energy: -116.960508 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -39.196 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: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -602.717045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.717045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.082440 (E_RNA) where: Base-Base interactions energy: -443.089 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.242 local terms energy: -160.024562 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -570.441171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.441171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657750 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -155.431 Base-Backbone interact. energy: -0.470 local terms energy: -148.243436 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -591.403473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.403473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.517173 (E_RNA) where: Base-Base interactions energy: -429.229 where: short stacking energy: -162.942 Base-Backbone interact. energy: -0.281 local terms energy: -162.006688 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -564.476561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.443873 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -153.157 Base-Backbone interact. energy: 1.199 local terms energy: -148.596487 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -40.822 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: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -563.211659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.211659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.368329 (E_RNA) where: Base-Base interactions energy: -419.882 where: short stacking energy: -158.036 Base-Backbone interact. energy: 0.069 local terms energy: -143.555028 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -528.560020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.560020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.441223 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -144.661 Base-Backbone interact. energy: 0.823 local terms energy: -137.608750 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -35.797 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: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -524.329770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.329770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.952002 (E_RNA) where: Base-Base interactions energy: -395.477 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.306 local terms energy: -129.169562 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -40.900 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: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -523.327167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.327167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.107418 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -151.303 Base-Backbone interact. energy: 3.099 local terms energy: -130.108576 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -508.600724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.600724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.428176 (E_RNA) where: Base-Base interactions energy: -374.261 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.154 local terms energy: -135.012904 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -469.012318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.012318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.227060 (E_RNA) where: Base-Base interactions energy: -350.298 where: short stacking energy: -128.130 Base-Backbone interact. energy: -0.403 local terms energy: -120.525368 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -36.098 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: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -595.736143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.736143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.817284 (E_RNA) where: Base-Base interactions energy: -444.657 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.001 local terms energy: -151.159408 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -596.779277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.779277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.101939 (E_RNA) where: Base-Base interactions energy: -432.088 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.043 local terms energy: -164.971450 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.925 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: 355 Temperature: 1.000000 Total energy: -562.469716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.469716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.209812 (E_RNA) where: Base-Base interactions energy: -413.322 where: short stacking energy: -156.360 Base-Backbone interact. energy: -0.646 local terms energy: -149.242627 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -561.314325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.349652 (E_RNA) where: Base-Base interactions energy: -407.356 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.965 local terms energy: -154.028287 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -42.506 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: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -544.184937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.184937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.759170 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -149.244 Base-Backbone interact. energy: 0.225 local terms energy: -137.563349 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -36.909 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -530.309743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.309743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.164104 (E_RNA) where: Base-Base interactions energy: -384.723 where: short stacking energy: -140.861 Base-Backbone interact. energy: 0.743 local terms energy: -148.183233 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -38.590 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: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -525.428919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.428919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.839347 (E_RNA) where: Base-Base interactions energy: -385.752 where: short stacking energy: -139.057 Base-Backbone interact. energy: -0.364 local terms energy: -139.723496 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -40.002 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -504.933125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.933125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.289492 (E_RNA) where: Base-Base interactions energy: -377.069 where: short stacking energy: -143.986 Base-Backbone interact. energy: 0.318 local terms energy: -130.537960 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -492.130718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.130718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.193287 (E_RNA) where: Base-Base interactions energy: -374.372 where: short stacking energy: -129.302 Base-Backbone interact. energy: 2.629 local terms energy: -122.450781 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -37.766 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -486.387704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.387704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.788847 (E_RNA) where: Base-Base interactions energy: -372.867 where: short stacking energy: -138.143 Base-Backbone interact. energy: 3.019 local terms energy: -119.940904 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -602.564588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.564588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.760059 (E_RNA) where: Base-Base interactions energy: -441.289 where: short stacking energy: -172.045 Base-Backbone interact. energy: -0.008 local terms energy: -161.679292 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -594.836535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.836535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.241582 (E_RNA) where: Base-Base interactions energy: -432.373 where: short stacking energy: -162.328 Base-Backbone interact. energy: 0.505 local terms energy: -163.372919 where: bonds (distance) C4'-P energy: -32.954 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -24.657 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -566.105884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.105884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.251193 (E_RNA) where: Base-Base interactions energy: -412.495 where: short stacking energy: -148.872 Base-Backbone interact. energy: -1.234 local terms energy: -153.521851 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -538.044248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.044248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.039994 (E_RNA) where: Base-Base interactions energy: -396.869 where: short stacking energy: -146.591 Base-Backbone interact. energy: -0.530 local terms energy: -142.640885 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -536.300241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.300241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.712722 (E_RNA) where: Base-Base interactions energy: -400.955 where: short stacking energy: -136.945 Base-Backbone interact. energy: 0.702 local terms energy: -136.569434 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -515.762361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.762361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.375545 (E_RNA) where: Base-Base interactions energy: -386.373 where: short stacking energy: -136.787 Base-Backbone interact. energy: 0.055 local terms energy: -134.057729 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 4.613 (S_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: 356 Temperature: 1.200000 Total energy: -528.090097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.090097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.280769 (E_RNA) where: Base-Base interactions energy: -389.691 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.641 local terms energy: -138.948694 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -528.196698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.196698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.460052 (E_RNA) where: Base-Base interactions energy: -402.634 where: short stacking energy: -146.936 Base-Backbone interact. energy: -1.422 local terms energy: -124.404261 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -511.338997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.338997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.703745 (E_RNA) where: Base-Base interactions energy: -385.196 where: short stacking energy: -133.014 Base-Backbone interact. energy: 2.845 local terms energy: -131.537515 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -508.606834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.606834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.159977 (E_RNA) where: Base-Base interactions energy: -376.686 where: short stacking energy: -143.185 Base-Backbone interact. energy: -0.045 local terms energy: -134.428910 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -601.352953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.352953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.552013 (E_RNA) where: Base-Base interactions energy: -430.515 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.011 local terms energy: -171.352919 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -606.768940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.768940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.821088 (E_RNA) where: Base-Base interactions energy: -440.501 where: short stacking energy: -168.372 Base-Backbone interact. energy: -0.001 local terms energy: -166.319361 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -574.420717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.420717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.409374 (E_RNA) where: Base-Base interactions energy: -413.921 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.191 local terms energy: -162.298097 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -44.236 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -545.519452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.519452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.224185 (E_RNA) where: Base-Base interactions energy: -403.386 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.153 local terms energy: -142.685483 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -38.948 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: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -543.819813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.819813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.780106 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -147.702 Base-Backbone interact. energy: -0.088 local terms energy: -148.526432 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -38.396 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -544.853256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.853256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.038125 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -156.579 Base-Backbone interact. energy: 2.755 local terms energy: -132.356063 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -524.024949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.323774 (E_RNA) where: Base-Base interactions energy: -395.354 where: short stacking energy: -140.396 Base-Backbone interact. energy: -0.479 local terms energy: -129.491326 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -40.238 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: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -504.533051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.533051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.289823 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -139.886 Base-Backbone interact. energy: -0.462 local terms energy: -126.151986 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 1.757 (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: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -500.740141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.740141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.357185 (E_RNA) where: Base-Base interactions energy: -378.086 where: short stacking energy: -141.270 Base-Backbone interact. energy: -0.865 local terms energy: -122.406537 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -514.729714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.729714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.385227 (E_RNA) where: Base-Base interactions energy: -380.341 where: short stacking energy: -140.212 Base-Backbone interact. energy: 0.396 local terms energy: -136.440163 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -41.349 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -611.819666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.819666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.964114 (E_RNA) where: Base-Base interactions energy: -437.392 where: short stacking energy: -165.549 Base-Backbone interact. energy: -0.001 local terms energy: -174.693953 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -593.006500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.006500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.075554 (E_RNA) where: Base-Base interactions energy: -437.793 where: short stacking energy: -164.486 Base-Backbone interact. energy: -0.170 local terms energy: -155.112821 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -50.960 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -551.357163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.357163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.944054 (E_RNA) where: Base-Base interactions energy: -410.566 where: short stacking energy: -142.962 Base-Backbone interact. energy: -0.114 local terms energy: -141.264374 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -39.659 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: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -546.661397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.946902 (E_RNA) where: Base-Base interactions energy: -401.898 where: short stacking energy: -146.746 Base-Backbone interact. energy: 0.119 local terms energy: -147.167837 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -547.842266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.842266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.410184 (E_RNA) where: Base-Base interactions energy: -416.380 where: short stacking energy: -150.722 Base-Backbone interact. energy: -0.833 local terms energy: -131.196442 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -557.580550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.580550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.002733 (E_RNA) where: Base-Base interactions energy: -413.467 where: short stacking energy: -149.031 Base-Backbone interact. energy: 0.256 local terms energy: -144.792123 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -41.738 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: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -526.161718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.161718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.357194 (E_RNA) where: Base-Base interactions energy: -390.959 where: short stacking energy: -144.973 Base-Backbone interact. energy: 0.054 local terms energy: -136.452358 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -511.248814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.248814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.179001 (E_RNA) where: Base-Base interactions energy: -372.760 where: short stacking energy: -132.794 Base-Backbone interact. energy: 0.082 local terms energy: -139.501189 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -34.571 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -41.305 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: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -508.467914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.467914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.158045 (E_RNA) where: Base-Base interactions energy: -381.246 where: short stacking energy: -140.534 Base-Backbone interact. energy: 1.665 local terms energy: -130.576430 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -40.113 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -505.791276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.791276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.393197 (E_RNA) where: Base-Base interactions energy: -383.894 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.246 local terms energy: -125.253582 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -41.053 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -609.373912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.373912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.413284 (E_RNA) where: Base-Base interactions energy: -450.595 where: short stacking energy: -173.321 Base-Backbone interact. energy: -0.009 local terms energy: -158.808939 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -563.179706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.179706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.425929 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -149.587 Base-Backbone interact. energy: 0.112 local terms energy: -148.222541 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -40.729 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -587.239889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.239889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.624986 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -165.816 Base-Backbone interact. energy: -0.072 local terms energy: -157.101637 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -541.087984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.087984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.985859 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -148.545 Base-Backbone interact. energy: 1.300 local terms energy: -136.626678 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -41.991 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: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -551.322739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.322739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.256533 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -145.325 Base-Backbone interact. energy: -0.478 local terms energy: -140.615825 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -38.266 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: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -539.558188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.558188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.109827 (E_RNA) where: Base-Base interactions energy: -396.871 where: short stacking energy: -136.351 Base-Backbone interact. energy: 4.045 local terms energy: -147.653203 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -525.069503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.069503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.615816 (E_RNA) where: Base-Base interactions energy: -393.183 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.348 local terms energy: -132.084673 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -536.087293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.087293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.532762 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -148.013 Base-Backbone interact. energy: -0.597 local terms energy: -132.621813 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -498.589415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.589415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.926587 (E_RNA) where: Base-Base interactions energy: -371.900 where: short stacking energy: -136.239 Base-Backbone interact. energy: -1.355 local terms energy: -128.670940 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -530.483823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.483823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.137190 (E_RNA) where: Base-Base interactions energy: -400.273 where: short stacking energy: -144.780 Base-Backbone interact. energy: 4.955 local terms energy: -135.819332 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -41.445 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -605.513585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.513585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.715068 (E_RNA) where: Base-Base interactions energy: -442.362 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.003 local terms energy: -163.544852 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -566.260083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.695704 (E_RNA) where: Base-Base interactions energy: -419.056 where: short stacking energy: -155.294 Base-Backbone interact. energy: -1.552 local terms energy: -146.088127 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -39.349 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -582.664032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.664032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.822137 (E_RNA) where: Base-Base interactions energy: -421.844 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.004 local terms energy: -160.974612 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -553.414987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.414987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.161496 (E_RNA) where: Base-Base interactions energy: -405.879 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.664 local terms energy: -147.618532 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -41.340 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -550.931262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.931262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.401869 (E_RNA) where: Base-Base interactions energy: -408.232 where: short stacking energy: -145.668 Base-Backbone interact. energy: -2.659 local terms energy: -140.510510 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -517.336680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.336680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.752769 (E_RNA) where: Base-Base interactions energy: -384.082 where: short stacking energy: -138.173 Base-Backbone interact. energy: -0.018 local terms energy: -134.652622 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -38.526 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -528.773624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.773624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.312108 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.189 local terms energy: -138.088269 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -38.218 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: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -522.625410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.410972 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -138.354 Base-Backbone interact. energy: -0.760 local terms energy: -146.151409 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -40.547 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: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -515.259990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.259990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.793762 (E_RNA) where: Base-Base interactions energy: -379.374 where: short stacking energy: -146.047 Base-Backbone interact. energy: -2.855 local terms energy: -134.564007 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -469.684795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.684795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.220003 (E_RNA) where: Base-Base interactions energy: -354.083 where: short stacking energy: -127.060 Base-Backbone interact. energy: -0.232 local terms energy: -120.905113 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 5.535 (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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -605.528693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.528693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.785790 (E_RNA) where: Base-Base interactions energy: -445.475 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.042 local terms energy: -160.269145 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.384 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -598.008934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.008934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.308479 (E_RNA) where: Base-Base interactions energy: -431.269 where: short stacking energy: -168.111 Base-Backbone interact. energy: -0.247 local terms energy: -166.792781 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -46.743 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -555.321589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.321589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.715733 (E_RNA) where: Base-Base interactions energy: -420.632 where: short stacking energy: -150.701 Base-Backbone interact. energy: 3.916 local terms energy: -138.999278 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -38.473 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -543.745056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.745056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.539292 (E_RNA) where: Base-Base interactions energy: -403.115 where: short stacking energy: -140.651 Base-Backbone interact. energy: -1.147 local terms energy: -140.277466 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -41.762 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -536.050439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.050439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.228976 (E_RNA) where: Base-Base interactions energy: -398.852 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.957 local terms energy: -137.420018 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -40.544 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -513.462467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.462467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.447983 (E_RNA) where: Base-Base interactions energy: -376.020 where: short stacking energy: -141.092 Base-Backbone interact. energy: -1.326 local terms energy: -138.101549 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -513.423491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.423491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.344614 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -138.482 Base-Backbone interact. energy: 7.682 local terms energy: -141.035578 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -525.298957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.298957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551838 (E_RNA) where: Base-Base interactions energy: -390.111 where: short stacking energy: -142.319 Base-Backbone interact. energy: -0.706 local terms energy: -135.734643 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -516.923804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.923804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008392 (E_RNA) where: Base-Base interactions energy: -383.269 where: short stacking energy: -137.875 Base-Backbone interact. energy: 0.314 local terms energy: -135.053269 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -37.875 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: 10, replica: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -487.189448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.718890 (E_RNA) where: Base-Base interactions energy: -365.629 where: short stacking energy: -133.926 Base-Backbone interact. energy: 0.921 local terms energy: -124.010283 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -33.519 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -603.255315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.255315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.546677 (E_RNA) where: Base-Base interactions energy: -443.228 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.003 local terms energy: -160.410537 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -600.479062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.479062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.577006 (E_RNA) where: Base-Base interactions energy: -434.714 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.157 local terms energy: -165.706926 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -558.834709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.834709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.157032 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -147.501 Base-Backbone interact. energy: 0.896 local terms energy: -147.274307 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -34.708 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -558.410909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.078030 (E_RNA) where: Base-Base interactions energy: -416.784 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.645 local terms energy: -141.649008 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -40.226 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: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -541.491560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.491560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.406530 (E_RNA) where: Base-Base interactions energy: -403.255 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.333 local terms energy: -138.818044 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -40.236 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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -528.394306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.394306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.013838 (E_RNA) where: Base-Base interactions energy: -402.850 where: short stacking energy: -146.832 Base-Backbone interact. energy: 1.016 local terms energy: -128.179859 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -555.612974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.475413 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.414 local terms energy: -147.198353 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -41.879 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: 8, replica: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -527.382924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.382924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.056506 (E_RNA) where: Base-Base interactions energy: -384.885 where: short stacking energy: -136.106 Base-Backbone interact. energy: 0.553 local terms energy: -145.192361 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -488.866424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.866424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.764088 (E_RNA) where: Base-Base interactions energy: -366.968 where: short stacking energy: -131.394 Base-Backbone interact. energy: 2.329 local terms energy: -129.124471 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -508.245750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.245750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.627667 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -138.636 Base-Backbone interact. energy: -0.703 local terms energy: -126.006562 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -604.558715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.558715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.742641 (E_RNA) where: Base-Base interactions energy: -445.368 where: short stacking energy: -166.913 Base-Backbone interact. energy: -0.127 local terms energy: -159.247645 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -36.134 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -600.368275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.368275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.705478 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -166.148 Base-Backbone interact. energy: -0.041 local terms energy: -161.888594 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -551.289100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.289100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.886959 (E_RNA) where: Base-Base interactions energy: -407.202 where: short stacking energy: -145.163 Base-Backbone interact. energy: 1.438 local terms energy: -146.122926 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -38.820 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -547.210001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.210001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.967580 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -150.477 Base-Backbone interact. energy: -0.047 local terms energy: -141.849435 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -537.009215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.009215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.681148 (E_RNA) where: Base-Base interactions energy: -396.577 where: short stacking energy: -152.829 Base-Backbone interact. energy: 1.232 local terms energy: -143.335880 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -540.720107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.720107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.840271 (E_RNA) where: Base-Base interactions energy: -400.592 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.038 local terms energy: -140.209722 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -534.190638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.190638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.750194 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -146.926 Base-Backbone interact. energy: -0.065 local terms energy: -141.328283 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -508.927022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.927022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.806740 (E_RNA) where: Base-Base interactions energy: -372.698 where: short stacking energy: -136.931 Base-Backbone interact. energy: 0.191 local terms energy: -138.299464 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -34.855 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: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -505.330353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.330353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.153781 (E_RNA) where: Base-Base interactions energy: -369.973 where: short stacking energy: -136.621 Base-Backbone interact. energy: -0.463 local terms energy: -140.244794 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -502.007045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.007045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.655848 (E_RNA) where: Base-Base interactions energy: -385.252 where: short stacking energy: -141.851 Base-Backbone interact. energy: 0.857 local terms energy: -119.260563 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -38.811 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -612.966321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.966321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.185447 (E_RNA) where: Base-Base interactions energy: -450.476 where: short stacking energy: -173.291 Base-Backbone interact. energy: -0.017 local terms energy: -162.693070 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -600.412917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.564583 (E_RNA) where: Base-Base interactions energy: -436.519 where: short stacking energy: -168.766 Base-Backbone interact. energy: -0.156 local terms energy: -163.938371 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -35.809 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -550.857847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.857847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355800 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.908 local terms energy: -141.508163 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -551.130251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.130251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.831837 (E_RNA) where: Base-Base interactions energy: -411.154 where: short stacking energy: -148.484 Base-Backbone interact. energy: 0.658 local terms energy: -141.336394 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -37.586 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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -549.784474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.784474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.437064 (E_RNA) where: Base-Base interactions energy: -413.605 where: short stacking energy: -146.771 Base-Backbone interact. energy: -0.132 local terms energy: -136.699746 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -541.839686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.839686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.198142 (E_RNA) where: Base-Base interactions energy: -405.428 where: short stacking energy: -147.937 Base-Backbone interact. energy: -1.085 local terms energy: -135.684291 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -534.873122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.873122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.616406 (E_RNA) where: Base-Base interactions energy: -399.442 where: short stacking energy: -139.528 Base-Backbone interact. energy: -0.519 local terms energy: -135.654886 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -526.195656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.195656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.327255 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -146.152 Base-Backbone interact. energy: 2.664 local terms energy: -137.186811 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -504.492678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.492678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.374131 (E_RNA) where: Base-Base interactions energy: -379.536 where: short stacking energy: -134.939 Base-Backbone interact. energy: 0.207 local terms energy: -126.044994 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -473.808152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.808152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.994958 (E_RNA) where: Base-Base interactions energy: -365.497 where: short stacking energy: -137.490 Base-Backbone interact. energy: 0.376 local terms energy: -115.412353 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -606.106078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.106078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.301266 (E_RNA) where: Base-Base interactions energy: -445.629 where: short stacking energy: -173.584 Base-Backbone interact. energy: -0.042 local terms energy: -161.294256 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -591.572476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.572476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.812865 (E_RNA) where: Base-Base interactions energy: -434.930 where: short stacking energy: -165.115 Base-Backbone interact. energy: -0.001 local terms energy: -157.399442 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -553.303070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.303070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.258258 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -151.040 Base-Backbone interact. energy: -0.758 local terms energy: -141.616285 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -40.107 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: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -549.640417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.640417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.966461 (E_RNA) where: Base-Base interactions energy: -406.106 where: short stacking energy: -144.411 Base-Backbone interact. energy: -0.603 local terms energy: -143.257189 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -546.364853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.364853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.802101 (E_RNA) where: Base-Base interactions energy: -397.661 where: short stacking energy: -152.634 Base-Backbone interact. energy: 0.286 local terms energy: -150.427213 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -41.204 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: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -540.333367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.188883 (E_RNA) where: Base-Base interactions energy: -396.443 where: short stacking energy: -149.060 Base-Backbone interact. energy: -0.585 local terms energy: -144.457013 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -40.214 Dist. restrs. and SS energy: 0.856 (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: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -530.839247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.839247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.720194 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.575 local terms energy: -117.950909 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -37.721 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: 8, replica: 8 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -512.772342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.772342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.954235 (E_RNA) where: Base-Base interactions energy: -372.799 where: short stacking energy: -138.666 Base-Backbone interact. energy: -0.742 local terms energy: -146.413122 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 7.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -531.889998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.889998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.300506 (E_RNA) where: Base-Base interactions energy: -398.647 where: short stacking energy: -151.156 Base-Backbone interact. energy: 3.093 local terms energy: -137.626942 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -41.383 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -490.934091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.934091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.672110 (E_RNA) where: Base-Base interactions energy: -360.112 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.644 local terms energy: -132.756214 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -594.912671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.912671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.087476 (E_RNA) where: Base-Base interactions energy: -435.015 where: short stacking energy: -158.092 Base-Backbone interact. energy: -0.001 local terms energy: -160.070976 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -610.161520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.161520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.440652 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.001 local terms energy: -170.441146 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -559.294739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.294739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.094409 (E_RNA) where: Base-Base interactions energy: -405.010 where: short stacking energy: -151.310 Base-Backbone interact. energy: -0.119 local terms energy: -154.965490 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -546.722253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.722253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.382846 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -147.922 Base-Backbone interact. energy: -0.826 local terms energy: -138.531184 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -530.697573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.697573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.553768 (E_RNA) where: Base-Base interactions energy: -398.521 where: short stacking energy: -142.618 Base-Backbone interact. energy: -0.225 local terms energy: -132.807648 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -40.365 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -543.606684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.606684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.931742 (E_RNA) where: Base-Base interactions energy: -405.877 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.504 local terms energy: -137.551153 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -523.232868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.232868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.173953 (E_RNA) where: Base-Base interactions energy: -390.021 where: short stacking energy: -143.336 Base-Backbone interact. energy: 1.197 local terms energy: -135.350257 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -513.384916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.384916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.142924 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -144.086 Base-Backbone interact. energy: 1.789 local terms energy: -123.752828 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -39.235 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -515.252343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.252343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.639404 (E_RNA) where: Base-Base interactions energy: -384.318 where: short stacking energy: -145.252 Base-Backbone interact. energy: -0.636 local terms energy: -131.685400 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -491.424852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.424852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.427766 (E_RNA) where: Base-Base interactions energy: -370.296 where: short stacking energy: -135.269 Base-Backbone interact. energy: -1.336 local terms energy: -121.114793 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -595.452715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.452715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.709926 (E_RNA) where: Base-Base interactions energy: -447.324 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.003 local terms energy: -150.419417 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -599.167449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.167449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.723598 (E_RNA) where: Base-Base interactions energy: -433.865 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.003 local terms energy: -165.855776 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -553.907287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.907287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.716503 (E_RNA) where: Base-Base interactions energy: -410.012 where: short stacking energy: -147.208 Base-Backbone interact. energy: 2.108 local terms energy: -146.812056 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -548.996570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.996570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.830599 (E_RNA) where: Base-Base interactions energy: -390.576 where: short stacking energy: -139.590 Base-Backbone interact. energy: -0.830 local terms energy: -161.424986 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -43.306 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -534.863585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.863585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491998 (E_RNA) where: Base-Base interactions energy: -384.014 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.979 local terms energy: -155.498790 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -43.509 Dist. restrs. and SS energy: 5.628 (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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -546.120198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.120198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.231202 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -148.214 Base-Backbone interact. energy: -0.045 local terms energy: -143.739350 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -39.625 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -534.451136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.451136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.190752 (E_RNA) where: Base-Base interactions energy: -396.886 where: short stacking energy: -139.909 Base-Backbone interact. energy: -1.200 local terms energy: -137.104515 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -517.406643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.406643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.286913 (E_RNA) where: Base-Base interactions energy: -389.421 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.446 local terms energy: -128.899952 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -514.576054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.576054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.802298 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -139.728 Base-Backbone interact. energy: -0.083 local terms energy: -126.719740 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -23.895 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -36.287 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: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -511.493427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.493427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.086391 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -138.081 Base-Backbone interact. energy: -0.075 local terms energy: -129.236550 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -607.540181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.540181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.885868 (E_RNA) where: Base-Base interactions energy: -444.139 where: short stacking energy: -172.313 Base-Backbone interact. energy: -0.413 local terms energy: -163.333706 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -50.404 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: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -600.247416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.247416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.350455 (E_RNA) where: Base-Base interactions energy: -436.569 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.122 local terms energy: -164.181635 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -546.022887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.022887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.276321 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -143.337 Base-Backbone interact. energy: 0.015 local terms energy: -138.989446 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.121 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: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -556.467090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.467090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109921 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -146.806 Base-Backbone interact. energy: 0.176 local terms energy: -151.356080 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -38.116 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -553.233331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.233331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.187529 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -143.987 Base-Backbone interact. energy: -0.341 local terms energy: -148.919714 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.954 (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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -536.453135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.453135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.019074 (E_RNA) where: Base-Base interactions energy: -398.561 where: short stacking energy: -140.462 Base-Backbone interact. energy: 0.811 local terms energy: -139.268950 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -530.905209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.905209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.379920 (E_RNA) where: Base-Base interactions energy: -396.127 where: short stacking energy: -139.690 Base-Backbone interact. energy: -1.478 local terms energy: -133.774329 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -34.533 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -542.664313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.664313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.447962 (E_RNA) where: Base-Base interactions energy: -396.708 where: short stacking energy: -144.627 Base-Backbone interact. energy: 0.442 local terms energy: -147.182050 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -40.618 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -503.211662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.211662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.115324 (E_RNA) where: Base-Base interactions energy: -380.996 where: short stacking energy: -135.595 Base-Backbone interact. energy: 2.997 local terms energy: -127.754407 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -499.372919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.372919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.017349 (E_RNA) where: Base-Base interactions energy: -390.109 where: short stacking energy: -139.299 Base-Backbone interact. energy: 0.834 local terms energy: -111.741909 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -38.094 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: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -608.025844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.025844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.114509 (E_RNA) where: Base-Base interactions energy: -440.378 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.001 local terms energy: -167.735606 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -594.237649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.237649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.476517 (E_RNA) where: Base-Base interactions energy: -439.590 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.002 local terms energy: -156.728441 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.844 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -552.479689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.479689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.234963 (E_RNA) where: Base-Base interactions energy: -413.724 where: short stacking energy: -150.205 Base-Backbone interact. energy: 4.563 local terms energy: -144.074175 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -40.336 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: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -558.585322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.585322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.876638 (E_RNA) where: Base-Base interactions energy: -407.888 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.378 local terms energy: -150.610748 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -42.306 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -557.474441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.474441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.612739 (E_RNA) where: Base-Base interactions energy: -414.759 where: short stacking energy: -157.499 Base-Backbone interact. energy: 0.701 local terms energy: -144.554714 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -543.471471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.471471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718257 (E_RNA) where: Base-Base interactions energy: -404.907 where: short stacking energy: -147.094 Base-Backbone interact. energy: 1.516 local terms energy: -140.327602 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -526.726442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.726442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.007661 (E_RNA) where: Base-Base interactions energy: -397.029 where: short stacking energy: -149.340 Base-Backbone interact. energy: 2.908 local terms energy: -132.886865 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -36.758 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: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -519.013832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.013832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.311611 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -138.949 Base-Backbone interact. energy: -0.275 local terms energy: -137.887505 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -508.038869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.038869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.440439 (E_RNA) where: Base-Base interactions energy: -392.721 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.210 local terms energy: -116.509470 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -15.319 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -35.291 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: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -504.616391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.616391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.096004 (E_RNA) where: Base-Base interactions energy: -377.325 where: short stacking energy: -130.503 Base-Backbone interact. energy: -0.193 local terms energy: -131.577762 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -611.347039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.347039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.388007 (E_RNA) where: Base-Base interactions energy: -445.844 where: short stacking energy: -173.724 Base-Backbone interact. energy: -0.001 local terms energy: -165.543103 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -604.691608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.691608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.011654 (E_RNA) where: Base-Base interactions energy: -444.928 where: short stacking energy: -171.059 Base-Backbone interact. energy: -0.754 local terms energy: -161.492747 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -47.233 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -564.692139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.692139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.065333 (E_RNA) where: Base-Base interactions energy: -419.066 where: short stacking energy: -150.408 Base-Backbone interact. energy: 0.962 local terms energy: -146.961261 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -38.623 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -553.325715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.325715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.249833 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.634 local terms energy: -147.548162 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -559.375306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.375306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.284968 (E_RNA) where: Base-Base interactions energy: -416.871 where: short stacking energy: -152.866 Base-Backbone interact. energy: 4.093 local terms energy: -147.506567 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -42.795 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: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -545.893785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.893785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.037630 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -145.762 Base-Backbone interact. energy: -1.164 local terms energy: -141.261007 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -39.035 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -512.726955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.726955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493358 (E_RNA) where: Base-Base interactions energy: -391.910 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.141 local terms energy: -124.442365 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 3.766 (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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -508.539842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.539842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.955476 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -150.760 Base-Backbone interact. energy: 1.361 local terms energy: -110.242558 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -31.329 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: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -515.201957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.201957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.707796 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -145.062 Base-Backbone interact. energy: 2.257 local terms energy: -125.088525 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -39.121 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: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -487.485961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.485961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.876951 (E_RNA) where: Base-Base interactions energy: -362.479 where: short stacking energy: -130.127 Base-Backbone interact. energy: 1.498 local terms energy: -128.895375 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -40.278 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: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -610.267122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.267122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.381731 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -169.624 Base-Backbone interact. energy: -0.001 local terms energy: -169.312245 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -575.972627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.972627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.833144 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -151.135 Base-Backbone interact. energy: -0.477 local terms energy: -149.747862 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -596.414137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.766481 (E_RNA) where: Base-Base interactions energy: -440.387 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.001 local terms energy: -156.378335 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -49.274 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: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -560.570405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.570405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.998321 (E_RNA) where: Base-Base interactions energy: -413.096 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.420 local terms energy: -147.482279 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -39.891 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -546.428731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.428731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.872435 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.010 local terms energy: -145.526913 where: bonds (distance) C4'-P energy: -22.601 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -39.679 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: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -536.771917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.771917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.459308 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -143.322 Base-Backbone interact. energy: -0.384 local terms energy: -136.441754 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -509.903278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.903278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.224440 (E_RNA) where: Base-Base interactions energy: -380.062 where: short stacking energy: -128.631 Base-Backbone interact. energy: -0.398 local terms energy: -129.764961 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -36.289 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: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -540.520585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.520585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.316921 (E_RNA) where: Base-Base interactions energy: -403.355 where: short stacking energy: -143.440 Base-Backbone interact. energy: 1.051 local terms energy: -139.012798 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -518.369513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.369513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.311404 (E_RNA) where: Base-Base interactions energy: -384.060 where: short stacking energy: -139.623 Base-Backbone interact. energy: -0.129 local terms energy: -135.524960 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -518.662286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.662286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.722808 (E_RNA) where: Base-Base interactions energy: -395.223 where: short stacking energy: -150.068 Base-Backbone interact. energy: -1.137 local terms energy: -123.362531 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -604.543298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.543298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.694908 (E_RNA) where: Base-Base interactions energy: -447.789 where: short stacking energy: -171.488 Base-Backbone interact. energy: -0.001 local terms energy: -156.905089 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -564.471085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.471085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.402442 (E_RNA) where: Base-Base interactions energy: -403.011 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.350 local terms energy: -162.040916 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -39.585 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: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -571.016399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.016399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381389 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -145.635 Base-Backbone interact. energy: 0.915 local terms energy: -160.758812 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -42.841 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: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -583.233127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.233127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.569388 (E_RNA) where: Base-Base interactions energy: -424.322 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.001 local terms energy: -159.246101 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -50.200 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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -540.112001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.112001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.072797 (E_RNA) where: Base-Base interactions energy: -401.815 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.484 local terms energy: -139.773841 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -535.225527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.225527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.011522 (E_RNA) where: Base-Base interactions energy: -402.207 where: short stacking energy: -147.503 Base-Backbone interact. energy: -0.299 local terms energy: -136.622606 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -524.919209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.919209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.802358 (E_RNA) where: Base-Base interactions energy: -383.295 where: short stacking energy: -137.640 Base-Backbone interact. energy: -0.627 local terms energy: -141.880384 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -38.855 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -505.715457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.715457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.980954 (E_RNA) where: Base-Base interactions energy: -378.210 where: short stacking energy: -131.615 Base-Backbone interact. energy: -0.610 local terms energy: -127.161497 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -35.691 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: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -505.616067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.616067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.226789 (E_RNA) where: Base-Base interactions energy: -380.658 where: short stacking energy: -140.232 Base-Backbone interact. energy: 3.063 local terms energy: -129.631757 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -40.852 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: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -518.371124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.371124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.876706 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -140.643 Base-Backbone interact. energy: 1.710 local terms energy: -138.207337 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -41.413 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -606.985555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.985555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.432414 (E_RNA) where: Base-Base interactions energy: -435.296 where: short stacking energy: -168.191 Base-Backbone interact. energy: -0.002 local terms energy: -172.134818 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -51.619 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: 2, replica: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -571.530729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.530729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.379602 (E_RNA) where: Base-Base interactions energy: -424.990 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.434 local terms energy: -146.955422 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -563.128777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.128777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.853770 (E_RNA) where: Base-Base interactions energy: -420.680 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.794 local terms energy: -142.379260 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -39.209 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -570.518365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.518365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.872808 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.889 local terms energy: -145.986614 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -43.339 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -578.891722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.891722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279300 (E_RNA) where: Base-Base interactions energy: -421.656 where: short stacking energy: -157.822 Base-Backbone interact. energy: -0.211 local terms energy: -157.412233 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -527.176218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.176218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.123618 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -142.395 Base-Backbone interact. energy: 0.710 local terms energy: -146.625453 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -39.657 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -526.339763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.339763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.886996 (E_RNA) where: Base-Base interactions energy: -392.324 where: short stacking energy: -140.739 Base-Backbone interact. energy: 1.374 local terms energy: -138.937002 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -38.428 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: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -515.363456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.363456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.363276 (E_RNA) where: Base-Base interactions energy: -384.934 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.165 local terms energy: -131.263785 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -40.838 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: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -503.782911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.782911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.593303 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -138.118 Base-Backbone interact. energy: -0.560 local terms energy: -121.740665 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -37.549 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: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -513.798906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.798906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.642309 (E_RNA) where: Base-Base interactions energy: -380.767 where: short stacking energy: -140.254 Base-Backbone interact. energy: -1.532 local terms energy: -132.344103 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -590.666835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.666835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.852028 (E_RNA) where: Base-Base interactions energy: -427.248 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.021 local terms energy: -163.583904 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -600.251310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.251310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.362467 (E_RNA) where: Base-Base interactions energy: -438.988 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.216 local terms energy: -161.157895 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.028 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: 374 Temperature: 1.000000 Total energy: -562.662931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.662931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.073750 (E_RNA) where: Base-Base interactions energy: -425.214 where: short stacking energy: -155.745 Base-Backbone interact. energy: 1.438 local terms energy: -139.298114 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -41.136 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: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -551.903717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.903717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.383517 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.415 local terms energy: -146.072707 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -557.659286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.659286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.918671 (E_RNA) where: Base-Base interactions energy: -416.694 where: short stacking energy: -159.582 Base-Backbone interact. energy: -1.073 local terms energy: -141.151395 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -41.086 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -572.398965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.398965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726316 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.213 local terms energy: -152.812029 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -47.713 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -523.894624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.894624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.742556 (E_RNA) where: Base-Base interactions energy: -386.156 where: short stacking energy: -138.532 Base-Backbone interact. energy: -0.918 local terms energy: -137.668730 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -40.135 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: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -507.163552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.163552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.553356 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -137.213 Base-Backbone interact. energy: 3.388 local terms energy: -135.074043 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -39.664 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -509.573970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.573970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.165465 (E_RNA) where: Base-Base interactions energy: -385.196 where: short stacking energy: -144.828 Base-Backbone interact. energy: 1.367 local terms energy: -126.336468 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -465.549084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.549084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.104953 (E_RNA) where: Base-Base interactions energy: -340.039 where: short stacking energy: -126.740 Base-Backbone interact. energy: -0.142 local terms energy: -131.924085 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 6.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -583.087278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.628699 (E_RNA) where: Base-Base interactions energy: -424.158 where: short stacking energy: -152.228 Base-Backbone interact. energy: -1.054 local terms energy: -158.416472 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -597.669102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.669102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.830983 (E_RNA) where: Base-Base interactions energy: -435.347 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.052 local terms energy: -162.432149 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -36.932 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -569.020890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.020890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.903891 (E_RNA) where: Base-Base interactions energy: -418.009 where: short stacking energy: -154.706 Base-Backbone interact. energy: 0.284 local terms energy: -152.179389 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -41.299 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: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -551.993624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.993624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.745685 (E_RNA) where: Base-Base interactions energy: -412.103 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.333 local terms energy: -140.386024 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -551.113145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.113145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.255265 (E_RNA) where: Base-Base interactions energy: -407.200 where: short stacking energy: -145.342 Base-Backbone interact. energy: 1.629 local terms energy: -145.684608 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -37.847 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -585.321038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.321038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.825834 (E_RNA) where: Base-Base interactions energy: -425.888 where: short stacking energy: -162.637 Base-Backbone interact. energy: -0.086 local terms energy: -159.851017 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.703 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: 375 Temperature: 1.200000 Total energy: -524.800286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.800286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.044128 (E_RNA) where: Base-Base interactions energy: -387.795 where: short stacking energy: -136.034 Base-Backbone interact. energy: 1.952 local terms energy: -140.201112 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -520.010686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.010686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.054889 (E_RNA) where: Base-Base interactions energy: -370.655 where: short stacking energy: -134.525 Base-Backbone interact. energy: -0.171 local terms energy: -151.228647 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -40.100 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: 9, replica: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -520.547941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.547941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.971804 (E_RNA) where: Base-Base interactions energy: -383.094 where: short stacking energy: -133.871 Base-Backbone interact. energy: -1.059 local terms energy: -136.819227 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -464.622274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.622274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.441084 (E_RNA) where: Base-Base interactions energy: -350.654 where: short stacking energy: -134.903 Base-Backbone interact. energy: -0.852 local terms energy: -115.935470 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 2.819 (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: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -607.595468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.595468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.633678 (E_RNA) where: Base-Base interactions energy: -443.671 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.239 local terms energy: -163.723926 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -24.588 tors. eta vs tors. theta energy: -50.891 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: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -572.392734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921473 (E_RNA) where: Base-Base interactions energy: -429.411 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.382 local terms energy: -143.128364 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -555.465520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.465520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.439272 (E_RNA) where: Base-Base interactions energy: -413.223 where: short stacking energy: -146.903 Base-Backbone interact. energy: 0.331 local terms energy: -143.547526 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -38.694 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -555.376163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.376163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.766671 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -148.832 Base-Backbone interact. energy: -0.270 local terms energy: -145.265704 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -42.206 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -573.106658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.106658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.408406 (E_RNA) where: Base-Base interactions energy: -430.098 where: short stacking energy: -167.928 Base-Backbone interact. energy: -0.010 local terms energy: -143.601704 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -543.204454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.204454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.882808 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -143.937 Base-Backbone interact. energy: -0.402 local terms energy: -143.965878 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -36.964 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: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -520.068659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.068659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.525875 (E_RNA) where: Base-Base interactions energy: -397.061 where: short stacking energy: -144.587 Base-Backbone interact. energy: 2.281 local terms energy: -125.746440 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -36.888 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -530.763682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.763682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.162299 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -154.966 Base-Backbone interact. energy: -0.355 local terms energy: -127.969407 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -520.722673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.722673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.908334 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -138.274 Base-Backbone interact. energy: 1.666 local terms energy: -135.110920 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -446.049433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.049433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.190536 (E_RNA) where: Base-Base interactions energy: -337.585 where: short stacking energy: -121.120 Base-Backbone interact. energy: 1.583 local terms energy: -114.187942 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 4.141 (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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -613.468880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.468880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.918017 (E_RNA) where: Base-Base interactions energy: -446.445 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.000 local terms energy: -167.924070 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -565.323442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.323442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.836542 (E_RNA) where: Base-Base interactions energy: -418.846 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.510 local terms energy: -146.480881 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -41.858 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: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -564.057951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.057951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.909995 (E_RNA) where: Base-Base interactions energy: -416.230 where: short stacking energy: -155.583 Base-Backbone interact. energy: 0.597 local terms energy: -149.277332 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -34.505 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -579.110017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.110017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.421660 (E_RNA) where: Base-Base interactions energy: -427.698 where: short stacking energy: -165.818 Base-Backbone interact. energy: -0.051 local terms energy: -151.673183 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -553.376293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.376293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060872 (E_RNA) where: Base-Base interactions energy: -404.297 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.778 local terms energy: -148.986182 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -517.895636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.895636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.909511 (E_RNA) where: Base-Base interactions energy: -382.469 where: short stacking energy: -133.478 Base-Backbone interact. energy: -0.795 local terms energy: -138.645702 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -538.620598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.620598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.654738 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -147.967 Base-Backbone interact. energy: 1.091 local terms energy: -139.440588 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -37.404 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: 8, replica: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -521.442714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.442714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.020400 (E_RNA) where: Base-Base interactions energy: -391.065 where: short stacking energy: -137.852 Base-Backbone interact. energy: -0.340 local terms energy: -132.614926 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -39.134 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: 9, replica: 8 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -516.497125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.497125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.685676 (E_RNA) where: Base-Base interactions energy: -383.938 where: short stacking energy: -136.609 Base-Backbone interact. energy: 0.254 local terms energy: -136.001520 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -38.203 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: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -443.173841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.173841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.274214 (E_RNA) where: Base-Base interactions energy: -335.266 where: short stacking energy: -122.494 Base-Backbone interact. energy: 1.909 local terms energy: -113.917276 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -610.860649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.860649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.050103 (E_RNA) where: Base-Base interactions energy: -444.360 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.002 local terms energy: -166.688299 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -51.010 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: 378 Temperature: 0.950000 Total energy: -564.796617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.460686 (E_RNA) where: Base-Base interactions energy: -413.130 where: short stacking energy: -147.459 Base-Backbone interact. energy: -0.466 local terms energy: -151.864252 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -41.831 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: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -595.973573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.973573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448868 (E_RNA) where: Base-Base interactions energy: -437.913 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.042 local terms energy: -158.493409 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -50.064 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -550.954886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.954886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.999754 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -150.181 Base-Backbone interact. energy: -1.385 local terms energy: -146.320125 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -40.180 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: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -554.173850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.173850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.682213 (E_RNA) where: Base-Base interactions energy: -415.489 where: short stacking energy: -151.816 Base-Backbone interact. energy: 1.196 local terms energy: -140.389535 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -41.643 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -528.212016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.212016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.266760 (E_RNA) where: Base-Base interactions energy: -383.861 where: short stacking energy: -142.999 Base-Backbone interact. energy: 1.811 local terms energy: -147.217557 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 1.055 (S_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: 378 Temperature: 1.200000 Total energy: -533.465326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.465326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.817482 (E_RNA) where: Base-Base interactions energy: -404.900 where: short stacking energy: -148.655 Base-Backbone interact. energy: 3.401 local terms energy: -133.318777 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -41.693 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: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -530.554977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.554977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.794645 (E_RNA) where: Base-Base interactions energy: -396.961 where: short stacking energy: -149.451 Base-Backbone interact. energy: -0.659 local terms energy: -134.174582 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -509.121901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.121901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.148694 (E_RNA) where: Base-Base interactions energy: -386.236 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.251 local terms energy: -123.662303 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -35.427 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: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -435.438243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.438243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.267975 (E_RNA) where: Base-Base interactions energy: -325.723 where: short stacking energy: -122.630 Base-Backbone interact. energy: 0.389 local terms energy: -116.934528 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -611.036733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.036733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.195258 (E_RNA) where: Base-Base interactions energy: -441.028 where: short stacking energy: -172.827 Base-Backbone interact. energy: -0.002 local terms energy: -170.165216 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -53.231 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -593.081317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.133867 (E_RNA) where: Base-Base interactions energy: -437.859 where: short stacking energy: -167.184 Base-Backbone interact. energy: -0.066 local terms energy: -155.209202 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -564.353654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.353654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.637077 (E_RNA) where: Base-Base interactions energy: -409.070 where: short stacking energy: -153.284 Base-Backbone interact. energy: -1.811 local terms energy: -154.756344 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -547.288843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.288843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.445063 (E_RNA) where: Base-Base interactions energy: -408.507 where: short stacking energy: -143.962 Base-Backbone interact. energy: 0.183 local terms energy: -140.121716 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -42.870 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: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -548.504080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.504080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.088500 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -152.881 Base-Backbone interact. energy: 0.534 local terms energy: -132.014782 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -545.328932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.891316 (E_RNA) where: Base-Base interactions energy: -401.152 where: short stacking energy: -143.606 Base-Backbone interact. energy: 1.843 local terms energy: -148.582619 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -530.408197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.408197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.914307 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -141.324 Base-Backbone interact. energy: -1.184 local terms energy: -136.345563 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -519.212612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.212612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.977927 (E_RNA) where: Base-Base interactions energy: -371.979 where: short stacking energy: -137.304 Base-Backbone interact. energy: -0.689 local terms energy: -148.309707 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -511.741969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.741969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.052853 (E_RNA) where: Base-Base interactions energy: -392.118 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.312 local terms energy: -120.623062 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -453.381250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.381250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.857040 (E_RNA) where: Base-Base interactions energy: -350.337 where: short stacking energy: -124.531 Base-Backbone interact. energy: -0.046 local terms energy: -106.473731 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 3.476 (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: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -605.755674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.755674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.158531 (E_RNA) where: Base-Base interactions energy: -439.494 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.047 local terms energy: -169.451392 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.834 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -598.769118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.769118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.214431 (E_RNA) where: Base-Base interactions energy: -431.825 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.001 local terms energy: -167.388495 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -50.227 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: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -566.444611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.444611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.427415 (E_RNA) where: Base-Base interactions energy: -419.428 where: short stacking energy: -153.988 Base-Backbone interact. energy: -0.692 local terms energy: -147.307068 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -40.845 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: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -563.666152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.666152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.444343 (E_RNA) where: Base-Base interactions energy: -403.946 where: short stacking energy: -157.076 Base-Backbone interact. energy: -1.851 local terms energy: -159.647309 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -42.776 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -547.207415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.207415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.634611 (E_RNA) where: Base-Base interactions energy: -411.702 where: short stacking energy: -154.299 Base-Backbone interact. energy: -1.445 local terms energy: -134.488183 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -41.580 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: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -530.888980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.888980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.551688 (E_RNA) where: Base-Base interactions energy: -387.061 where: short stacking energy: -138.226 Base-Backbone interact. energy: -0.301 local terms energy: -145.189917 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -40.180 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -529.534407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.534407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.029962 (E_RNA) where: Base-Base interactions energy: -397.434 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.136 local terms energy: -134.459816 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -504.861249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.861249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.464328 (E_RNA) where: Base-Base interactions energy: -393.228 where: short stacking energy: -145.057 Base-Backbone interact. energy: 1.130 local terms energy: -118.366823 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -451.366404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.366404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.539678 (E_RNA) where: Base-Base interactions energy: -340.927 where: short stacking energy: -125.318 Base-Backbone interact. energy: 2.190 local terms energy: -116.803274 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -493.816349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.816349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.411428 (E_RNA) where: Base-Base interactions energy: -374.099 where: short stacking energy: -144.673 Base-Backbone interact. energy: -0.554 local terms energy: -122.758596 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -39.777 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: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -606.660531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.660531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.753109 (E_RNA) where: Base-Base interactions energy: -435.411 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.002 local terms energy: -171.813058 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -52.378 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -595.649412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.649412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.719407 (E_RNA) where: Base-Base interactions energy: -448.461 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.003 local terms energy: -147.678418 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.070 (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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -556.886707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.886707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.325828 (E_RNA) where: Base-Base interactions energy: -414.720 where: short stacking energy: -155.827 Base-Backbone interact. energy: 1.275 local terms energy: -146.880818 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -563.475776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.475776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.777033 (E_RNA) where: Base-Base interactions energy: -409.238 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.521 local terms energy: -154.321309 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -540.186881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.186881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717804 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -145.188 Base-Backbone interact. energy: 1.008 local terms energy: -146.646341 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -37.719 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: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -537.382848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.382848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.640650 (E_RNA) where: Base-Base interactions energy: -391.624 where: short stacking energy: -140.653 Base-Backbone interact. energy: -1.703 local terms energy: -144.313895 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -531.853259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.853259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.557287 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -143.360 Base-Backbone interact. energy: -2.533 local terms energy: -142.468069 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -514.971667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.971667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.361678 (E_RNA) where: Base-Base interactions energy: -386.541 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.679 local terms energy: -131.142196 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -38.705 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -472.244664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.244664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.663439 (E_RNA) where: Base-Base interactions energy: -361.601 where: short stacking energy: -140.405 Base-Backbone interact. energy: -0.134 local terms energy: -115.928042 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 5.419 (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: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -501.740457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.740457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.643203 (E_RNA) where: Base-Base interactions energy: -380.679 where: short stacking energy: -135.265 Base-Backbone interact. energy: 1.867 local terms energy: -127.831318 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -610.848582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.848582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.946860 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -163.933 Base-Backbone interact. energy: -0.000 local terms energy: -174.911148 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -35.836 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -52.177 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -597.746396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.746396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.367544 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.005 local terms energy: -165.944562 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -572.964866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.964866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.619716 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -161.715 Base-Backbone interact. energy: 2.978 local terms energy: -146.798265 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -42.701 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -553.330071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.330071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.158212 (E_RNA) where: Base-Base interactions energy: -405.253 where: short stacking energy: -151.990 Base-Backbone interact. energy: -0.100 local terms energy: -148.805322 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -41.328 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: 5 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -552.475039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.475039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.923119 (E_RNA) where: Base-Base interactions energy: -414.936 where: short stacking energy: -152.073 Base-Backbone interact. energy: 0.692 local terms energy: -138.679595 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -39.133 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -536.600644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.600644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.538231 (E_RNA) where: Base-Base interactions energy: -400.157 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.341 local terms energy: -137.371286 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -532.269358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.269358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.418106 (E_RNA) where: Base-Base interactions energy: -388.474 where: short stacking energy: -139.422 Base-Backbone interact. energy: -2.259 local terms energy: -143.685414 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -528.459129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.459129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.455114 (E_RNA) where: Base-Base interactions energy: -384.649 where: short stacking energy: -143.450 Base-Backbone interact. energy: 0.527 local terms energy: -146.333641 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -41.434 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -522.705143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.705143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.323861 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -146.124 Base-Backbone interact. energy: 2.707 local terms energy: -133.213896 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -11.654 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -39.720 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: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -443.652262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.652262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.639818 (E_RNA) where: Base-Base interactions energy: -334.664 where: short stacking energy: -120.926 Base-Backbone interact. energy: 1.935 local terms energy: -114.910103 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -12.553 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -609.383035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.383035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.420634 (E_RNA) where: Base-Base interactions energy: -450.298 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.002 local terms energy: -161.877889 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -598.600913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.600913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.853105 (E_RNA) where: Base-Base interactions energy: -435.225 where: short stacking energy: -166.034 Base-Backbone interact. energy: -0.116 local terms energy: -163.512855 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -572.607277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.607277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921782 (E_RNA) where: Base-Base interactions energy: -427.029 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.469 local terms energy: -145.422916 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -558.294549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.294549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.924840 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -148.000 Base-Backbone interact. energy: -1.012 local terms energy: -142.093565 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -40.644 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: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -549.221479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.221479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.196189 (E_RNA) where: Base-Base interactions energy: -412.248 where: short stacking energy: -156.015 Base-Backbone interact. energy: -0.995 local terms energy: -136.952426 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -43.290 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: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -521.745357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.745357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.280930 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -147.167 Base-Backbone interact. energy: -1.115 local terms energy: -132.146900 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -40.136 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: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -541.069982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.069982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.796281 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -141.958 Base-Backbone interact. energy: 0.698 local terms energy: -148.320708 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -40.577 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -524.507709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.507709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.271125 (E_RNA) where: Base-Base interactions energy: -383.603 where: short stacking energy: -148.117 Base-Backbone interact. energy: 0.841 local terms energy: -143.509464 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -518.994375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.994375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.601406 (E_RNA) where: Base-Base interactions energy: -370.841 where: short stacking energy: -134.093 Base-Backbone interact. energy: 0.293 local terms energy: -152.053150 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 3.607 (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: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -449.037234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.037234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.856942 (E_RNA) where: Base-Base interactions energy: -339.608 where: short stacking energy: -118.688 Base-Backbone interact. energy: 0.370 local terms energy: -115.618653 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -30.352 Dist. restrs. and SS energy: 5.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -611.210171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.210171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.424482 (E_RNA) where: Base-Base interactions energy: -442.440 where: short stacking energy: -168.262 Base-Backbone interact. energy: -0.041 local terms energy: -168.943163 where: bonds (distance) C4'-P energy: -32.280 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -596.996201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.996201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.415432 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -168.317 Base-Backbone interact. energy: -0.016 local terms energy: -164.507841 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.371 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: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -569.916875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.916875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.447820 (E_RNA) where: Base-Base interactions energy: -422.391 where: short stacking energy: -152.222 Base-Backbone interact. energy: 0.684 local terms energy: -148.741708 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -547.555378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.555378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.252750 (E_RNA) where: Base-Base interactions energy: -411.007 where: short stacking energy: -152.228 Base-Backbone interact. energy: -0.422 local terms energy: -136.824276 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -38.257 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: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -550.726391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.726391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.286108 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -146.803 Base-Backbone interact. energy: -0.882 local terms energy: -142.317654 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -540.091296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.091296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.249195 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.156 local terms energy: -139.482198 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -520.830779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.830779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494314 (E_RNA) where: Base-Base interactions energy: -391.300 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.345 local terms energy: -129.849491 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -38.404 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: 6 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -501.336888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.336888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.810965 (E_RNA) where: Base-Base interactions energy: -370.223 where: short stacking energy: -137.724 Base-Backbone interact. energy: -1.036 local terms energy: -133.552885 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -39.089 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: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -519.660984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.660984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.058656 (E_RNA) where: Base-Base interactions energy: -376.925 where: short stacking energy: -144.706 Base-Backbone interact. energy: -1.407 local terms energy: -142.727069 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -40.795 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: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -437.801085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.801085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.229965 (E_RNA) where: Base-Base interactions energy: -337.021 where: short stacking energy: -116.428 Base-Backbone interact. energy: 0.751 local terms energy: -108.960591 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 7.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -607.898761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.898761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.154285 (E_RNA) where: Base-Base interactions energy: -440.570 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.123 local terms energy: -167.461962 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -603.720371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.720371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.196798 (E_RNA) where: Base-Base interactions energy: -437.818 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.000 local terms energy: -166.378573 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -571.307257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.307257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.471993 (E_RNA) where: Base-Base interactions energy: -421.541 where: short stacking energy: -158.991 Base-Backbone interact. energy: -1.317 local terms energy: -149.614801 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -41.052 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: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -556.812245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.645165 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.486 local terms energy: -148.055976 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -40.854 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: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -539.593601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.593601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.277312 (E_RNA) where: Base-Base interactions energy: -396.225 where: short stacking energy: -140.508 Base-Backbone interact. energy: 0.645 local terms energy: -144.697787 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -541.837608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.837608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.053434 (E_RNA) where: Base-Base interactions energy: -412.452 where: short stacking energy: -149.602 Base-Backbone interact. energy: 0.303 local terms energy: -129.904616 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -520.623151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.623151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.056952 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -143.721 Base-Backbone interact. energy: 0.835 local terms energy: -129.755031 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -40.461 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -511.348997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.348997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.784326 (E_RNA) where: Base-Base interactions energy: -377.565 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.288 local terms energy: -135.931271 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -504.682093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.682093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.810970 (E_RNA) where: Base-Base interactions energy: -389.923 where: short stacking energy: -147.883 Base-Backbone interact. energy: 2.676 local terms energy: -121.564649 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -14.103 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -423.917753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.917753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.222232 (E_RNA) where: Base-Base interactions energy: -331.923 where: short stacking energy: -111.489 Base-Backbone interact. energy: 2.386 local terms energy: -101.685538 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -606.983533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.983533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.191974 (E_RNA) where: Base-Base interactions energy: -440.197 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.001 local terms energy: -166.994448 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -601.605239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.605239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.986953 (E_RNA) where: Base-Base interactions energy: -439.345 where: short stacking energy: -166.562 Base-Backbone interact. energy: -0.001 local terms energy: -162.640967 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -572.868588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.868588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.314640 (E_RNA) where: Base-Base interactions energy: -419.900 where: short stacking energy: -151.881 Base-Backbone interact. energy: -0.000 local terms energy: -153.414318 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -39.480 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -564.433156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.433156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.952314 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.297 local terms energy: -157.505630 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 1.519 (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: 3 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -560.777919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.777919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.553904 (E_RNA) where: Base-Base interactions energy: -407.405 where: short stacking energy: -148.060 Base-Backbone interact. energy: -0.183 local terms energy: -153.966144 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -34.615 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -40.123 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -553.011098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.011098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.391592 (E_RNA) where: Base-Base interactions energy: -408.814 where: short stacking energy: -149.907 Base-Backbone interact. energy: -0.300 local terms energy: -144.277275 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -38.832 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -531.667553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.667553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.773236 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.164 local terms energy: -130.573000 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -38.794 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: 8, replica: 8 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -523.212150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.212150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.161193 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -145.555 Base-Backbone interact. energy: 1.560 local terms energy: -135.361174 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -43.633 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -435.838562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.838562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.706144 (E_RNA) where: Base-Base interactions energy: -327.486 where: short stacking energy: -118.413 Base-Backbone interact. energy: 6.233 local terms energy: -118.453267 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 3.868 (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: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -470.036511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.036511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.099148 (E_RNA) where: Base-Base interactions energy: -343.464 where: short stacking energy: -118.151 Base-Backbone interact. energy: -0.272 local terms energy: -130.363368 where: bonds (distance) C4'-P energy: -27.503 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -608.961983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.961983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.046870 (E_RNA) where: Base-Base interactions energy: -439.719 where: short stacking energy: -171.880 Base-Backbone interact. energy: -0.003 local terms energy: -169.325058 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -51.037 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: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -595.662451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.662451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.820896 (E_RNA) where: Base-Base interactions energy: -437.160 where: short stacking energy: -170.106 Base-Backbone interact. energy: 0.053 local terms energy: -158.714273 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -571.730244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.730244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.980444 (E_RNA) where: Base-Base interactions energy: -430.899 where: short stacking energy: -157.073 Base-Backbone interact. energy: 4.706 local terms energy: -145.787548 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -562.214996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.214996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.030957 (E_RNA) where: Base-Base interactions energy: -425.466 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.108 local terms energy: -137.456405 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -17.157 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -36.955 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: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -545.439714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.439714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.276890 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -147.345 Base-Backbone interact. energy: -1.616 local terms energy: -137.219076 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -36.957 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: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -538.761737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.761737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.468888 (E_RNA) where: Base-Base interactions energy: -405.156 where: short stacking energy: -145.892 Base-Backbone interact. energy: 2.252 local terms energy: -136.564802 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -38.605 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: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -542.428819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.428819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865959 (E_RNA) where: Base-Base interactions energy: -410.439 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.096 local terms energy: -132.484471 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -526.488874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.488874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.360369 (E_RNA) where: Base-Base interactions energy: -392.402 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.022 local terms energy: -134.936063 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -456.524692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.524692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.311787 (E_RNA) where: Base-Base interactions energy: -337.396 where: short stacking energy: -122.493 Base-Backbone interact. energy: -0.325 local terms energy: -125.075971 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -480.611937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.611937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.240201 (E_RNA) where: Base-Base interactions energy: -360.040 where: short stacking energy: -133.689 Base-Backbone interact. energy: 0.617 local terms energy: -122.817110 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -613.049822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.049822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.128731 (E_RNA) where: Base-Base interactions energy: -442.156 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.000 local terms energy: -170.972682 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -50.386 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -600.926977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.926977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.164976 (E_RNA) where: Base-Base interactions energy: -435.865 where: short stacking energy: -164.901 Base-Backbone interact. energy: -0.005 local terms energy: -165.294648 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -563.435545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.435545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.354451 (E_RNA) where: Base-Base interactions energy: -405.466 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.887 local terms energy: -158.001244 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -42.851 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: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -563.117581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.117581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.332515 (E_RNA) where: Base-Base interactions energy: -423.852 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.844 local terms energy: -138.636661 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -544.263608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.263608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.688534 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.923 local terms energy: -137.503480 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -541.346072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.346072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.530478 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -147.598 Base-Backbone interact. energy: -1.016 local terms energy: -141.092011 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -41.625 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: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -534.393830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.393830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128173 (E_RNA) where: Base-Base interactions energy: -400.342 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.505 local terms energy: -134.280401 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -530.981670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.981670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.216774 (E_RNA) where: Base-Base interactions energy: -413.825 where: short stacking energy: -146.324 Base-Backbone interact. energy: 4.103 local terms energy: -121.495641 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -503.105091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.105091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.745655 (E_RNA) where: Base-Base interactions energy: -382.883 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.379 local terms energy: -124.483990 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -415.072309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.072309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.208193 (E_RNA) where: Base-Base interactions energy: -307.013 where: short stacking energy: -107.324 Base-Backbone interact. energy: 0.530 local terms energy: -115.725380 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 7.136 (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: 9 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -607.944215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.944215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.213078 (E_RNA) where: Base-Base interactions energy: -442.925 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.001 local terms energy: -165.287624 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -48.423 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: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -568.279261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.279261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.978652 (E_RNA) where: Base-Base interactions energy: -425.544 where: short stacking energy: -156.525 Base-Backbone interact. energy: 0.433 local terms energy: -143.867721 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -40.503 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -593.368322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.368322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.656482 (E_RNA) where: Base-Base interactions energy: -429.654 where: short stacking energy: -157.776 Base-Backbone interact. energy: -0.002 local terms energy: -164.000482 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -553.947871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.947871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.422832 (E_RNA) where: Base-Base interactions energy: -410.125 where: short stacking energy: -146.971 Base-Backbone interact. energy: -1.631 local terms energy: -142.666429 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -40.209 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -542.376946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.376946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.759116 (E_RNA) where: Base-Base interactions energy: -406.932 where: short stacking energy: -148.682 Base-Backbone interact. energy: 1.453 local terms energy: -137.279647 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -545.684062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.684062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.466834 (E_RNA) where: Base-Base interactions energy: -397.146 where: short stacking energy: -141.486 Base-Backbone interact. energy: 0.065 local terms energy: -149.540349 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -515.531687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.531687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.113723 (E_RNA) where: Base-Base interactions energy: -388.628 where: short stacking energy: -142.882 Base-Backbone interact. energy: -0.538 local terms energy: -128.947817 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -515.946708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.946708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371603 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -144.513 Base-Backbone interact. energy: 1.872 local terms energy: -124.991356 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -519.697523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.697523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.191651 (E_RNA) where: Base-Base interactions energy: -395.833 where: short stacking energy: -143.166 Base-Backbone interact. energy: -0.355 local terms energy: -125.003583 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -39.589 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: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -428.771473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.771473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.627341 (E_RNA) where: Base-Base interactions energy: -333.100 where: short stacking energy: -119.091 Base-Backbone interact. energy: 0.503 local terms energy: -106.991434 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 9.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -607.761048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.761048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.924574 (E_RNA) where: Base-Base interactions energy: -451.071 where: short stacking energy: -172.561 Base-Backbone interact. energy: -0.001 local terms energy: -156.852794 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -573.064912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.064912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.601678 (E_RNA) where: Base-Base interactions energy: -420.701 where: short stacking energy: -153.644 Base-Backbone interact. energy: 2.258 local terms energy: -155.158769 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -592.708660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.708660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010479 (E_RNA) where: Base-Base interactions energy: -429.458 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.000 local terms energy: -163.552590 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -550.361472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.361472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.326082 (E_RNA) where: Base-Base interactions energy: -403.404 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.448 local terms energy: -147.474583 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -41.346 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: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -555.547205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.547205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.876360 (E_RNA) where: Base-Base interactions energy: -418.104 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.336 local terms energy: -137.436585 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -546.236546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.236546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.114787 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -153.082 Base-Backbone interact. energy: 1.277 local terms energy: -140.336773 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -26.064 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -515.169791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.169791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.953909 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -140.093 Base-Backbone interact. energy: 2.347 local terms energy: -131.632840 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -519.451031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.451031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.802864 (E_RNA) where: Base-Base interactions energy: -386.819 where: short stacking energy: -135.325 Base-Backbone interact. energy: 0.311 local terms energy: -134.294517 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -38.850 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -524.401816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.401816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.472552 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -143.070 Base-Backbone interact. energy: -0.713 local terms energy: -132.072053 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -20.258 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -39.574 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: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -429.899297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.899297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.347844 (E_RNA) where: Base-Base interactions energy: -326.847 where: short stacking energy: -122.872 Base-Backbone interact. energy: 4.240 local terms energy: -119.740875 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 12.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -609.806111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.806111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.109311 (E_RNA) where: Base-Base interactions energy: -446.990 where: short stacking energy: -175.317 Base-Backbone interact. energy: -0.042 local terms energy: -163.076439 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -51.747 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: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -600.171675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.171675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.316994 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -166.268 Base-Backbone interact. energy: -0.000 local terms energy: -160.948806 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -567.000310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.000310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622616 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.856 local terms energy: -154.619551 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -43.892 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: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -558.977986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.977986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986664 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -155.485 Base-Backbone interact. energy: 2.772 local terms energy: -144.866785 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -558.091909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.091909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.281868 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.382 local terms energy: -139.164364 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -40.993 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: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -535.005335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.005335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.698575 (E_RNA) where: Base-Base interactions energy: -388.858 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.391 local terms energy: -146.746906 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -516.955750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.955750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.734914 (E_RNA) where: Base-Base interactions energy: -388.189 where: short stacking energy: -136.783 Base-Backbone interact. energy: -0.256 local terms energy: -129.290676 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -529.387248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.387248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.975231 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -153.411 Base-Backbone interact. energy: 1.779 local terms energy: -128.960996 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -37.969 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: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -497.398764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.398764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.643337 (E_RNA) where: Base-Base interactions energy: -369.259 where: short stacking energy: -142.985 Base-Backbone interact. energy: 0.306 local terms energy: -129.690261 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -427.319282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.319282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.870109 (E_RNA) where: Base-Base interactions energy: -316.231 where: short stacking energy: -109.604 Base-Backbone interact. energy: 3.135 local terms energy: -121.773998 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -602.825384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.825384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.996433 (E_RNA) where: Base-Base interactions energy: -442.667 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.041 local terms energy: -160.288430 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -603.718974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.718974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.056720 (E_RNA) where: Base-Base interactions energy: -440.072 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.002 local terms energy: -163.982840 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -36.570 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -554.896642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.896642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.056395 (E_RNA) where: Base-Base interactions energy: -413.587 where: short stacking energy: -145.327 Base-Backbone interact. energy: -0.416 local terms energy: -141.053680 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -38.491 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: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -567.307163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.307163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.686471 (E_RNA) where: Base-Base interactions energy: -412.094 where: short stacking energy: -150.782 Base-Backbone interact. energy: 0.386 local terms energy: -155.978681 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -555.519795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.519795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.923506 (E_RNA) where: Base-Base interactions energy: -408.133 where: short stacking energy: -149.675 Base-Backbone interact. energy: -1.784 local terms energy: -147.007248 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -546.366020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.366020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792187 (E_RNA) where: Base-Base interactions energy: -404.132 where: short stacking energy: -142.887 Base-Backbone interact. energy: -0.250 local terms energy: -142.410356 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -39.135 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -540.657083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.657083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.823468 (E_RNA) where: Base-Base interactions energy: -409.161 where: short stacking energy: -145.988 Base-Backbone interact. energy: 0.378 local terms energy: -133.040039 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -512.761430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.761430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562282 (E_RNA) where: Base-Base interactions energy: -368.186 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.736 local terms energy: -146.640359 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -491.144398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.144398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.657832 (E_RNA) where: Base-Base interactions energy: -373.139 where: short stacking energy: -136.193 Base-Backbone interact. energy: -0.264 local terms energy: -118.254612 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -428.576211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.576211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.495469 (E_RNA) where: Base-Base interactions energy: -310.788 where: short stacking energy: -113.567 Base-Backbone interact. energy: -0.018 local terms energy: -121.688766 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -22.238 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -598.333141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.333141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.683044 (E_RNA) where: Base-Base interactions energy: -437.747 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.123 local terms energy: -160.813260 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -598.968149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.968149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.311004 (E_RNA) where: Base-Base interactions energy: -434.817 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.005 local terms energy: -164.489230 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -554.845261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.845261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481780 (E_RNA) where: Base-Base interactions energy: -413.370 where: short stacking energy: -147.577 Base-Backbone interact. energy: -1.032 local terms energy: -141.079617 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -35.475 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: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -557.620099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.620099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.435748 (E_RNA) where: Base-Base interactions energy: -409.778 where: short stacking energy: -142.537 Base-Backbone interact. energy: -0.509 local terms energy: -148.148702 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -38.566 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: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -544.927864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.927864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492983 (E_RNA) where: Base-Base interactions energy: -411.766 where: short stacking energy: -151.615 Base-Backbone interact. energy: 3.041 local terms energy: -136.768312 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -534.200627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.200627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.626934 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -144.055 Base-Backbone interact. energy: -0.042 local terms energy: -135.053561 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -39.723 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: 393 Temperature: 1.200000 Total energy: -536.684235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.684235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.332865 (E_RNA) where: Base-Base interactions energy: -399.016 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.125 local terms energy: -138.192145 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -517.338651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.338651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.442501 (E_RNA) where: Base-Base interactions energy: -401.101 where: short stacking energy: -145.697 Base-Backbone interact. energy: 0.140 local terms energy: -117.481449 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -10.363 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -500.978776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.978776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.020829 (E_RNA) where: Base-Base interactions energy: -372.493 where: short stacking energy: -145.393 Base-Backbone interact. energy: 0.193 local terms energy: -130.720759 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -41.153 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: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -413.145389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.145389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.037721 (E_RNA) where: Base-Base interactions energy: -299.983 where: short stacking energy: -110.833 Base-Backbone interact. energy: -0.450 local terms energy: -117.605113 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -21.851 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -607.136613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.136613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.238215 (E_RNA) where: Base-Base interactions energy: -436.362 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.001 local terms energy: -170.875485 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -588.281856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.478744 (E_RNA) where: Base-Base interactions energy: -431.779 where: short stacking energy: -163.624 Base-Backbone interact. energy: -0.001 local terms energy: -156.698033 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -48.702 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: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -555.192246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.192246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.476605 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.338 local terms energy: -140.869564 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -39.189 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: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -565.821987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.821987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.972010 (E_RNA) where: Base-Base interactions energy: -418.599 where: short stacking energy: -153.684 Base-Backbone interact. energy: 0.460 local terms energy: -147.832846 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.482 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -552.141371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.141371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.757726 (E_RNA) where: Base-Base interactions energy: -407.197 where: short stacking energy: -151.944 Base-Backbone interact. energy: 0.151 local terms energy: -145.924461 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -40.835 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -526.631972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.631972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.521029 (E_RNA) where: Base-Base interactions energy: -384.852 where: short stacking energy: -144.685 Base-Backbone interact. energy: 1.751 local terms energy: -145.420341 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -38.094 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -518.102895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.102895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.429241 (E_RNA) where: Base-Base interactions energy: -392.371 where: short stacking energy: -146.577 Base-Backbone interact. energy: 1.928 local terms energy: -131.669612 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.684 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -526.157567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.157567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.985144 (E_RNA) where: Base-Base interactions energy: -393.253 where: short stacking energy: -145.028 Base-Backbone interact. energy: 1.504 local terms energy: -135.592531 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -510.200883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.200883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.172384 (E_RNA) where: Base-Base interactions energy: -384.077 where: short stacking energy: -139.331 Base-Backbone interact. energy: -0.044 local terms energy: -130.051688 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -36.913 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: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -410.401775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.401775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.937127 (E_RNA) where: Base-Base interactions energy: -305.455 where: short stacking energy: -119.238 Base-Backbone interact. energy: 1.580 local terms energy: -113.062319 where: bonds (distance) C4'-P energy: -21.074 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -27.859 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -602.276281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.276281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.418651 (E_RNA) where: Base-Base interactions energy: -438.923 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.412 local terms energy: -163.083999 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -554.767714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.341118 (E_RNA) where: Base-Base interactions energy: -396.514 where: short stacking energy: -136.373 Base-Backbone interact. energy: -1.187 local terms energy: -159.640442 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -43.317 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: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -580.803088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.803088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957657 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.003 local terms energy: -155.857735 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -556.735680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.735680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.538668 (E_RNA) where: Base-Base interactions energy: -414.348 where: short stacking energy: -150.928 Base-Backbone interact. energy: -1.333 local terms energy: -141.857300 where: bonds (distance) C4'-P energy: -28.585 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -39.996 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: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -557.932436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.932436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.736485 (E_RNA) where: Base-Base interactions energy: -408.864 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.891 local terms energy: -148.981787 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -542.477480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.477480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.571875 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.539 local terms energy: -133.307314 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -41.925 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -536.892992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.892992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.725674 (E_RNA) where: Base-Base interactions energy: -406.107 where: short stacking energy: -147.609 Base-Backbone interact. energy: 0.945 local terms energy: -132.563018 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -38.729 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: 395 Temperature: 1.250000 Total energy: -534.632186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.632186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.960835 (E_RNA) where: Base-Base interactions energy: -394.686 where: short stacking energy: -147.599 Base-Backbone interact. energy: 2.593 local terms energy: -142.868027 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -41.328 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -498.908197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.908197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.368679 (E_RNA) where: Base-Base interactions energy: -368.930 where: short stacking energy: -136.249 Base-Backbone interact. energy: -0.204 local terms energy: -132.897453 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -427.690116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.690116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.056647 (E_RNA) where: Base-Base interactions energy: -320.511 where: short stacking energy: -113.435 Base-Backbone interact. energy: 0.956 local terms energy: -111.502094 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -603.859586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.859586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.992823 (E_RNA) where: Base-Base interactions energy: -443.116 where: short stacking energy: -167.896 Base-Backbone interact. energy: -0.042 local terms energy: -160.834838 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -50.401 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: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -570.771971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.072560 (E_RNA) where: Base-Base interactions energy: -418.154 where: short stacking energy: -152.734 Base-Backbone interact. energy: -2.481 local terms energy: -150.437785 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -566.898045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.898045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.089483 (E_RNA) where: Base-Base interactions energy: -424.072 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.244 local terms energy: -142.774104 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -42.709 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: 396 Temperature: 1.050000 Total energy: -582.454428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.454428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.669608 (E_RNA) where: Base-Base interactions energy: -438.056 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.002 local terms energy: -144.611618 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -545.041755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.041755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527304 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -141.246 Base-Backbone interact. energy: 0.071 local terms energy: -138.140330 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -538.413049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.413049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.134556 (E_RNA) where: Base-Base interactions energy: -387.249 where: short stacking energy: -145.989 Base-Backbone interact. energy: -1.377 local terms energy: -150.508313 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -43.646 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: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -526.777257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.777257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.002404 (E_RNA) where: Base-Base interactions energy: -401.738 where: short stacking energy: -146.263 Base-Backbone interact. energy: 3.484 local terms energy: -130.748268 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -36.305 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: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -507.028511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.028511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.974430 (E_RNA) where: Base-Base interactions energy: -374.965 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.658 local terms energy: -132.351325 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -40.023 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: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -510.260710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.260710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.176006 (E_RNA) where: Base-Base interactions energy: -393.978 where: short stacking energy: -145.970 Base-Backbone interact. energy: -0.820 local terms energy: -118.915551 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -394.545730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.545730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.769227 (E_RNA) where: Base-Base interactions energy: -286.932 where: short stacking energy: -101.755 Base-Backbone interact. energy: 0.693 local terms energy: -115.530253 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 7.223 (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: 7 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -601.926600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.926600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.273259 (E_RNA) where: Base-Base interactions energy: -432.757 where: short stacking energy: -162.530 Base-Backbone interact. energy: -0.002 local terms energy: -169.514758 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -30.246 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: -51.678 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: 397 Temperature: 0.950000 Total energy: -576.805854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.805854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.371249 (E_RNA) where: Base-Base interactions energy: -418.858 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.345 local terms energy: -158.168599 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -43.086 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -546.194855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.194855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.980724 (E_RNA) where: Base-Base interactions energy: -404.369 where: short stacking energy: -147.802 Base-Backbone interact. energy: 0.280 local terms energy: -142.891911 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -39.962 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: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -593.418946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.418946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.528577 (E_RNA) where: Base-Base interactions energy: -423.166 where: short stacking energy: -159.124 Base-Backbone interact. energy: -0.219 local terms energy: -171.143466 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -28.219 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -552.868295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.868295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.073939 (E_RNA) where: Base-Base interactions energy: -417.310 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.030 local terms energy: -135.734289 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -545.581276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.581276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.662728 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -156.840 Base-Backbone interact. energy: 1.074 local terms energy: -135.010539 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -40.566 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: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -528.868448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.868448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.195074 (E_RNA) where: Base-Base interactions energy: -392.540 where: short stacking energy: -142.616 Base-Backbone interact. energy: 0.142 local terms energy: -137.796873 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -519.063997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.063997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.253609 (E_RNA) where: Base-Base interactions energy: -397.198 where: short stacking energy: -148.686 Base-Backbone interact. energy: -0.338 local terms energy: -123.287574 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -514.720389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.720389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598789 (E_RNA) where: Base-Base interactions energy: -389.768 where: short stacking energy: -141.811 Base-Backbone interact. energy: 4.570 local terms energy: -130.401092 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -395.686559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.686559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.874940 (E_RNA) where: Base-Base interactions energy: -297.710 where: short stacking energy: -98.818 Base-Backbone interact. energy: 2.721 local terms energy: -107.886520 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -604.535210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.535210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.947361 (E_RNA) where: Base-Base interactions energy: -439.477 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.001 local terms energy: -165.469599 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -51.054 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: 398 Temperature: 0.950000 Total energy: -574.982216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.982216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.658917 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -158.969 Base-Backbone interact. energy: -1.765 local terms energy: -148.581275 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -43.133 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: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -598.403550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.403550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.498412 (E_RNA) where: Base-Base interactions energy: -432.678 where: short stacking energy: -162.086 Base-Backbone interact. energy: -0.000 local terms energy: -165.820715 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -558.662801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.662801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.468126 (E_RNA) where: Base-Base interactions energy: -418.311 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.748 local terms energy: -140.409193 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -36.604 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -549.504050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.476648 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -151.280 Base-Backbone interact. energy: 2.798 local terms energy: -144.692530 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -41.688 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -531.072189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.072189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.555433 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -145.384 Base-Backbone interact. energy: -1.065 local terms energy: -139.804101 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -533.889853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.889853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.901616 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -139.827 Base-Backbone interact. energy: 0.440 local terms energy: -149.936729 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -41.763 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -531.365195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.365195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.958377 (E_RNA) where: Base-Base interactions energy: -402.208 where: short stacking energy: -147.037 Base-Backbone interact. energy: 0.127 local terms energy: -129.877439 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -517.581915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.581915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.813991 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -139.608 Base-Backbone interact. energy: 0.468 local terms energy: -132.125155 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -393.338302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.338302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.873319 (E_RNA) where: Base-Base interactions energy: -295.585 where: short stacking energy: -102.334 Base-Backbone interact. energy: 0.798 local terms energy: -105.085706 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -29.874 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -610.477848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.477848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.984949 (E_RNA) where: Base-Base interactions energy: -441.992 where: short stacking energy: -168.947 Base-Backbone interact. energy: -0.122 local terms energy: -168.871474 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -51.818 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -600.568007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.568007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.921895 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -166.703 Base-Backbone interact. energy: -0.075 local terms energy: -165.517043 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -564.812414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.812414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.058060 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -152.131 Base-Backbone interact. energy: -1.657 local terms energy: -142.574087 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -553.780394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.780394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.444323 (E_RNA) where: Base-Base interactions energy: -408.992 where: short stacking energy: -153.868 Base-Backbone interact. energy: 1.982 local terms energy: -147.434077 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -40.923 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: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -545.698806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.698806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.067004 (E_RNA) where: Base-Base interactions energy: -409.956 where: short stacking energy: -152.739 Base-Backbone interact. energy: 0.137 local terms energy: -136.247600 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -544.384309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.384309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.666761 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -149.815 Base-Backbone interact. energy: 1.872 local terms energy: -130.619324 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -38.728 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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -533.016972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.016972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.443114 (E_RNA) where: Base-Base interactions energy: -405.514 where: short stacking energy: -146.772 Base-Backbone interact. energy: 0.087 local terms energy: -128.016975 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -37.042 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -506.091563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.091563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.255209 (E_RNA) where: Base-Base interactions energy: -383.663 where: short stacking energy: -141.659 Base-Backbone interact. energy: 0.108 local terms energy: -124.700024 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -40.199 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: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -499.948673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.948673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.947259 (E_RNA) where: Base-Base interactions energy: -375.772 where: short stacking energy: -138.227 Base-Backbone interact. energy: -1.364 local terms energy: -124.811143 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -383.635960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.635960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.094919 (E_RNA) where: Base-Base interactions energy: -284.748 where: short stacking energy: -100.393 Base-Backbone interact. energy: -0.834 local terms energy: -107.875358 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -28.520 Dist. restrs. and SS energy: 9.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -609.505683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.505683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.606255 (E_RNA) where: Base-Base interactions energy: -446.620 where: short stacking energy: -169.385 Base-Backbone interact. energy: -0.238 local terms energy: -162.747435 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -600.743925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.743925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.996026 (E_RNA) where: Base-Base interactions energy: -445.130 where: short stacking energy: -171.100 Base-Backbone interact. energy: -0.576 local terms energy: -155.289664 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -47.892 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -561.813151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.813151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.232581 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -156.425 Base-Backbone interact. energy: 0.342 local terms energy: -145.052561 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -42.478 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -558.106382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.106382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.494251 (E_RNA) where: Base-Base interactions energy: -421.591 where: short stacking energy: -154.351 Base-Backbone interact. energy: 1.006 local terms energy: -137.908809 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -543.906842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.906842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.420203 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -151.240 Base-Backbone interact. energy: -1.019 local terms energy: -130.899773 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -528.687999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.687999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.833706 (E_RNA) where: Base-Base interactions energy: -389.153 where: short stacking energy: -142.058 Base-Backbone interact. energy: -1.177 local terms energy: -138.503305 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -40.706 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -545.965775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.965775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.500907 (E_RNA) where: Base-Base interactions energy: -403.881 where: short stacking energy: -149.003 Base-Backbone interact. energy: 0.104 local terms energy: -142.724070 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -30.632 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -542.481159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.481159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.852014 (E_RNA) where: Base-Base interactions energy: -410.003 where: short stacking energy: -147.837 Base-Backbone interact. energy: -0.590 local terms energy: -132.258575 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -527.219954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.096618 (E_RNA) where: Base-Base interactions energy: -398.897 where: short stacking energy: -148.236 Base-Backbone interact. energy: 1.199 local terms energy: -130.397998 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -40.818 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: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -442.327556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.327556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.436888 (E_RNA) where: Base-Base interactions energy: -334.101 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.016 local terms energy: -114.320093 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -31.835 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -606.798359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.798359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.946481 (E_RNA) where: Base-Base interactions energy: -445.661 where: short stacking energy: -167.107 Base-Backbone interact. energy: -0.001 local terms energy: -161.284735 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -601.085028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.085028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.361593 (E_RNA) where: Base-Base interactions energy: -444.788 where: short stacking energy: -170.761 Base-Backbone interact. energy: -0.211 local terms energy: -156.362184 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -571.784159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.784159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.495072 (E_RNA) where: Base-Base interactions energy: -422.461 where: short stacking energy: -155.858 Base-Backbone interact. energy: 0.183 local terms energy: -150.314180 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -548.396667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.089663 (E_RNA) where: Base-Base interactions energy: -400.021 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.529 local terms energy: -149.540104 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -38.927 Dist. restrs. and SS energy: 1.693 (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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -544.706750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.706750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.501919 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -151.335 Base-Backbone interact. energy: 3.690 local terms energy: -134.881928 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -38.455 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: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -528.018177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.018177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.514337 (E_RNA) where: Base-Base interactions energy: -389.161 where: short stacking energy: -145.861 Base-Backbone interact. energy: 1.452 local terms energy: -140.805280 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -545.371258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.371258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.857822 (E_RNA) where: Base-Base interactions energy: -400.051 where: short stacking energy: -144.624 Base-Backbone interact. energy: 1.009 local terms energy: -149.282943 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -535.255532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.255532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.784189 (E_RNA) where: Base-Base interactions energy: -390.226 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.759 local terms energy: -145.799310 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -41.584 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: 9, replica: 6 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -507.389892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.389892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.347004 (E_RNA) where: Base-Base interactions energy: -391.844 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.557 local terms energy: -115.946115 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -484.428959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.428959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.909380 (E_RNA) where: Base-Base interactions energy: -361.528 where: short stacking energy: -124.781 Base-Backbone interact. energy: -0.484 local terms energy: -125.897268 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -600.283484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.283484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.566663 (E_RNA) where: Base-Base interactions energy: -438.010 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.446 local terms energy: -162.111089 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -31.557 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -598.816057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.816057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.135161 (E_RNA) where: Base-Base interactions energy: -438.384 where: short stacking energy: -169.918 Base-Backbone interact. energy: -0.000 local terms energy: -160.751052 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -28.091 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -578.196364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.196364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.549938 (E_RNA) where: Base-Base interactions energy: -428.089 where: short stacking energy: -161.872 Base-Backbone interact. energy: -1.674 local terms energy: -148.786908 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -556.215004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.215004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.671410 (E_RNA) where: Base-Base interactions energy: -409.532 where: short stacking energy: -146.748 Base-Backbone interact. energy: -0.966 local terms energy: -147.173341 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -43.150 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -548.690789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.690789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.114999 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -151.800 Base-Backbone interact. energy: 1.047 local terms energy: -132.773712 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -538.383229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.383229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.039509 (E_RNA) where: Base-Base interactions energy: -396.442 where: short stacking energy: -141.547 Base-Backbone interact. energy: 0.701 local terms energy: -143.298951 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -43.750 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: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -518.825301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.825301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.227744 (E_RNA) where: Base-Base interactions energy: -399.791 where: short stacking energy: -145.376 Base-Backbone interact. energy: -0.256 local terms energy: -123.286644 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -39.797 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -513.795270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.795270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458788 (E_RNA) where: Base-Base interactions energy: -381.131 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.353 local terms energy: -135.975434 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -39.918 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -484.808844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.808844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.033899 (E_RNA) where: Base-Base interactions energy: -370.941 where: short stacking energy: -137.616 Base-Backbone interact. energy: 3.222 local terms energy: -119.315010 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -33.934 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: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -498.784241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.784241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.835659 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -141.584 Base-Backbone interact. energy: -0.876 local terms energy: -127.491083 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -40.419 Dist. restrs. and SS energy: 5.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -605.645333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.645333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.715723 (E_RNA) where: Base-Base interactions energy: -439.017 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.575 local terms energy: -166.123557 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -607.512263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.512263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.624562 (E_RNA) where: Base-Base interactions energy: -442.767 where: short stacking energy: -170.112 Base-Backbone interact. energy: -0.000 local terms energy: -164.857289 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -568.335828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.335828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534935 (E_RNA) where: Base-Base interactions energy: -416.010 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.187 local terms energy: -152.338719 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -543.259656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.259656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.104497 (E_RNA) where: Base-Base interactions energy: -408.811 where: short stacking energy: -151.734 Base-Backbone interact. energy: 3.162 local terms energy: -139.455226 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -539.813635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.813635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.878765 (E_RNA) where: Base-Base interactions energy: -404.164 where: short stacking energy: -150.214 Base-Backbone interact. energy: 0.928 local terms energy: -138.643105 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -567.080770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.080770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.631945 (E_RNA) where: Base-Base interactions energy: -412.185 where: short stacking energy: -145.358 Base-Backbone interact. energy: -0.900 local terms energy: -154.547023 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -41.542 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: 403 Temperature: 1.200000 Total energy: -529.326906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.326906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.216400 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.299 local terms energy: -127.553334 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -501.375658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.375658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.048142 (E_RNA) where: Base-Base interactions energy: -378.966 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.041 local terms energy: -129.041787 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -518.162616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.162616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.526094 (E_RNA) where: Base-Base interactions energy: -384.070 where: short stacking energy: -139.837 Base-Backbone interact. energy: 0.351 local terms energy: -135.807144 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -502.866937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.866937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.020234 (E_RNA) where: Base-Base interactions energy: -374.469 where: short stacking energy: -139.615 Base-Backbone interact. energy: 3.836 local terms energy: -134.387114 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -594.003879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.003879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.180730 (E_RNA) where: Base-Base interactions energy: -439.614 where: short stacking energy: -163.215 Base-Backbone interact. energy: -0.001 local terms energy: -154.566073 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -601.253829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.253829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.854952 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -171.565 Base-Backbone interact. energy: -0.241 local terms energy: -162.084955 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -52.111 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: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -550.940877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.940877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.429492 (E_RNA) where: Base-Base interactions energy: -414.008 where: short stacking energy: -155.397 Base-Backbone interact. energy: 0.747 local terms energy: -138.168497 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -38.275 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -556.000125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.000125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.842637 (E_RNA) where: Base-Base interactions energy: -406.794 where: short stacking energy: -149.430 Base-Backbone interact. energy: 2.045 local terms energy: -152.093737 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -548.017186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.430300 (E_RNA) where: Base-Base interactions energy: -420.365 where: short stacking energy: -156.813 Base-Backbone interact. energy: 0.114 local terms energy: -129.179813 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -539.662180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.662180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.016749 (E_RNA) where: Base-Base interactions energy: -418.256 where: short stacking energy: -149.790 Base-Backbone interact. energy: 8.204 local terms energy: -129.965010 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -513.712522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.712522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.897334 (E_RNA) where: Base-Base interactions energy: -379.996 where: short stacking energy: -139.038 Base-Backbone interact. energy: -0.922 local terms energy: -134.979380 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -523.990461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.990461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.209671 (E_RNA) where: Base-Base interactions energy: -396.531 where: short stacking energy: -142.406 Base-Backbone interact. energy: 6.141 local terms energy: -135.819593 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 2.219 (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: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -497.499183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.499183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.622077 (E_RNA) where: Base-Base interactions energy: -366.883 where: short stacking energy: -131.687 Base-Backbone interact. energy: 0.212 local terms energy: -132.951649 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -489.225193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.225193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.275469 (E_RNA) where: Base-Base interactions energy: -362.976 where: short stacking energy: -138.713 Base-Backbone interact. energy: 0.311 local terms energy: -127.609887 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -610.545797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.545797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.732716 (E_RNA) where: Base-Base interactions energy: -449.052 where: short stacking energy: -172.614 Base-Backbone interact. energy: -0.001 local terms energy: -161.680011 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -600.440001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.440001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.827738 (E_RNA) where: Base-Base interactions energy: -437.490 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.001 local terms energy: -163.337007 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.362 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: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -558.127795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.127795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.525072 (E_RNA) where: Base-Base interactions energy: -419.755 where: short stacking energy: -154.471 Base-Backbone interact. energy: 0.617 local terms energy: -139.386392 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -39.601 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: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -562.020829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.020829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.602109 (E_RNA) where: Base-Base interactions energy: -414.319 where: short stacking energy: -157.497 Base-Backbone interact. energy: -1.539 local terms energy: -146.743982 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -42.142 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -539.321937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.321937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.738070 (E_RNA) where: Base-Base interactions energy: -414.090 where: short stacking energy: -154.283 Base-Backbone interact. energy: 2.141 local terms energy: -127.789455 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -542.981041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.981041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.686555 (E_RNA) where: Base-Base interactions energy: -392.596 where: short stacking energy: -144.357 Base-Backbone interact. energy: -1.452 local terms energy: -149.638316 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -44.228 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: 7, replica: 10 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -503.326301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.326301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.280645 (E_RNA) where: Base-Base interactions energy: -376.256 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.606 local terms energy: -134.419224 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -540.844386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.844386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.946329 (E_RNA) where: Base-Base interactions energy: -403.192 where: short stacking energy: -153.447 Base-Backbone interact. energy: -1.227 local terms energy: -137.527159 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -41.103 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: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -504.243076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.243076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.150145 (E_RNA) where: Base-Base interactions energy: -378.769 where: short stacking energy: -139.469 Base-Backbone interact. energy: 0.620 local terms energy: -128.001125 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -482.527498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.527498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.407101 (E_RNA) where: Base-Base interactions energy: -362.136 where: short stacking energy: -130.076 Base-Backbone interact. energy: 0.536 local terms energy: -125.806545 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -604.379939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.379939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.816619 (E_RNA) where: Base-Base interactions energy: -439.008 where: short stacking energy: -165.728 Base-Backbone interact. energy: -0.000 local terms energy: -165.808170 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -36.939 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -611.841119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.841119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.962414 (E_RNA) where: Base-Base interactions energy: -451.341 where: short stacking energy: -171.905 Base-Backbone interact. energy: -0.000 local terms energy: -160.621129 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -51.956 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -559.323233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.323233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.412688 (E_RNA) where: Base-Base interactions energy: -414.738 where: short stacking energy: -157.374 Base-Backbone interact. energy: -0.721 local terms energy: -144.953827 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -40.466 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: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -550.848437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.848437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.012867 (E_RNA) where: Base-Base interactions energy: -409.875 where: short stacking energy: -156.809 Base-Backbone interact. energy: -1.573 local terms energy: -140.565181 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -44.716 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: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -556.887017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.887017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.080723 (E_RNA) where: Base-Base interactions energy: -411.499 where: short stacking energy: -150.934 Base-Backbone interact. energy: 0.913 local terms energy: -148.133984 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -518.257123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.257123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.572240 (E_RNA) where: Base-Base interactions energy: -376.936 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.343 local terms energy: -144.293581 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -534.772362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.772362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.663716 (E_RNA) where: Base-Base interactions energy: -387.865 where: short stacking energy: -145.230 Base-Backbone interact. energy: 0.988 local terms energy: -148.786888 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -40.360 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: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -500.459550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.459550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.290169 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -140.435 Base-Backbone interact. energy: -0.128 local terms energy: -111.578965 where: bonds (distance) C4'-P energy: -6.038 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -497.967767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.967767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.206449 (E_RNA) where: Base-Base interactions energy: -381.730 where: short stacking energy: -138.330 Base-Backbone interact. energy: -1.602 local terms energy: -117.073949 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -475.638364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.638364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.757970 (E_RNA) where: Base-Base interactions energy: -369.603 where: short stacking energy: -131.741 Base-Backbone interact. energy: 1.843 local terms energy: -108.998399 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -34.932 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: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -617.619619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.619619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.738782 (E_RNA) where: Base-Base interactions energy: -446.786 where: short stacking energy: -171.888 Base-Backbone interact. energy: -0.000 local terms energy: -170.952772 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -52.226 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: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -600.840665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.840665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.923190 (E_RNA) where: Base-Base interactions energy: -436.561 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.124 local terms energy: -164.238317 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -562.879152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.879152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.021656 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -150.114 Base-Backbone interact. energy: -1.710 local terms energy: -142.198723 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -39.387 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -564.437702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.437702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.864262 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -147.929 Base-Backbone interact. energy: -1.256 local terms energy: -145.775787 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -547.036616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.036616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.216227 (E_RNA) where: Base-Base interactions energy: -394.196 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.911 local terms energy: -153.109013 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -39.754 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: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -549.035754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.035754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814882 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -154.536 Base-Backbone interact. energy: -1.929 local terms energy: -145.406218 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -40.002 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -514.991726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.991726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.960636 (E_RNA) where: Base-Base interactions energy: -387.872 where: short stacking energy: -140.312 Base-Backbone interact. energy: 0.400 local terms energy: -128.488694 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -516.078153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.078153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.648840 (E_RNA) where: Base-Base interactions energy: -378.019 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.939 local terms energy: -138.093920 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.571 (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: 407 Temperature: 1.300000 Total energy: -497.396271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.396271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.482386 (E_RNA) where: Base-Base interactions energy: -371.835 where: short stacking energy: -132.946 Base-Backbone interact. energy: -0.447 local terms energy: -126.199541 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -34.936 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: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -493.353064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.353064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.242789 (E_RNA) where: Base-Base interactions energy: -361.610 where: short stacking energy: -133.514 Base-Backbone interact. energy: 0.462 local terms energy: -134.094259 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -38.970 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: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -609.715998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.715998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.008006 (E_RNA) where: Base-Base interactions energy: -447.210 where: short stacking energy: -172.375 Base-Backbone interact. energy: -0.001 local terms energy: -162.797101 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -52.091 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -601.308034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.308034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.385934 (E_RNA) where: Base-Base interactions energy: -433.352 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.846 local terms energy: -167.188199 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -49.774 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -566.981818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.981818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.349697 (E_RNA) where: Base-Base interactions energy: -416.641 where: short stacking energy: -155.218 Base-Backbone interact. energy: 2.534 local terms energy: -153.243095 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -42.051 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -552.484111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.484111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740648 (E_RNA) where: Base-Base interactions energy: -407.066 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.855 local terms energy: -145.819502 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -41.892 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: 5, replica: 2 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -554.642524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.642524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.622259 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.475 local terms energy: -143.508781 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -553.394025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.394025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.276500 (E_RNA) where: Base-Base interactions energy: -419.890 where: short stacking energy: -154.844 Base-Backbone interact. energy: -1.016 local terms energy: -133.370440 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -40.445 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: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -535.742575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.742575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.683126 (E_RNA) where: Base-Base interactions energy: -384.270 where: short stacking energy: -144.501 Base-Backbone interact. energy: -1.704 local terms energy: -151.708592 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -40.192 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: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -508.574487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.574487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.601324 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -130.996 Base-Backbone interact. energy: -0.329 local terms energy: -132.350973 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -469.909388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.909388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.225915 (E_RNA) where: Base-Base interactions energy: -357.980 where: short stacking energy: -130.098 Base-Backbone interact. energy: -0.256 local terms energy: -115.990343 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -32.855 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -486.100517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.100517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.467678 (E_RNA) where: Base-Base interactions energy: -364.527 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.915 local terms energy: -123.026303 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -607.381240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.381240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.511548 (E_RNA) where: Base-Base interactions energy: -439.214 where: short stacking energy: -168.574 Base-Backbone interact. energy: -0.124 local terms energy: -168.173756 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -599.231837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.231837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.477302 (E_RNA) where: Base-Base interactions energy: -446.527 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.002 local terms energy: -152.948627 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -547.145409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.145409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.637051 (E_RNA) where: Base-Base interactions energy: -408.070 where: short stacking energy: -145.735 Base-Backbone interact. energy: -0.818 local terms energy: -138.749211 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -38.958 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: 409 Temperature: 1.050000 Total energy: -555.186707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.186707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.329544 (E_RNA) where: Base-Base interactions energy: -413.147 where: short stacking energy: -154.309 Base-Backbone interact. energy: -0.980 local terms energy: -142.202224 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -39.928 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: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -550.431992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.431992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.897361 (E_RNA) where: Base-Base interactions energy: -409.215 where: short stacking energy: -150.063 Base-Backbone interact. energy: 1.811 local terms energy: -143.493293 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -41.292 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: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -538.015580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.862951 (E_RNA) where: Base-Base interactions energy: -397.479 where: short stacking energy: -136.219 Base-Backbone interact. energy: 0.572 local terms energy: -141.956687 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -25.183 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -535.637089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.637089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.455030 (E_RNA) where: Base-Base interactions energy: -403.292 where: short stacking energy: -147.842 Base-Backbone interact. energy: 9.065 local terms energy: -142.228191 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -42.065 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -494.006341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.006341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.483897 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -124.234 Base-Backbone interact. energy: -0.533 local terms energy: -123.392687 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -35.946 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: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -485.437843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.437843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.046931 (E_RNA) where: Base-Base interactions energy: -364.665 where: short stacking energy: -130.150 Base-Backbone interact. energy: 1.747 local terms energy: -124.128646 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -487.195790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.195790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.387870 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -133.763 Base-Backbone interact. energy: 0.500 local terms energy: -114.848551 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -603.528711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.528711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.818523 (E_RNA) where: Base-Base interactions energy: -436.926 where: short stacking energy: -166.779 Base-Backbone interact. energy: -0.003 local terms energy: -166.890176 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -52.273 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -602.799181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.799181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.996840 (E_RNA) where: Base-Base interactions energy: -436.764 where: short stacking energy: -161.760 Base-Backbone interact. energy: -0.000 local terms energy: -166.232513 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -51.088 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: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -565.914001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.914001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.890972 (E_RNA) where: Base-Base interactions energy: -416.600 where: short stacking energy: -156.636 Base-Backbone interact. energy: 1.536 local terms energy: -151.826339 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -563.923372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.923372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.460600 (E_RNA) where: Base-Base interactions energy: -412.989 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.823 local terms energy: -150.649047 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -40.058 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: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -539.549946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.549946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.650274 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -143.964 Base-Backbone interact. energy: -1.663 local terms energy: -136.892500 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -39.492 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: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -545.896760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.896760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.069927 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -147.909 Base-Backbone interact. energy: -0.990 local terms energy: -144.817801 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -523.391003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.391003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.297753 (E_RNA) where: Base-Base interactions energy: -399.572 where: short stacking energy: -150.548 Base-Backbone interact. energy: 0.145 local terms energy: -124.871321 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -36.141 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: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -493.812399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.812399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.967116 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -126.640 Base-Backbone interact. energy: -0.362 local terms energy: -123.404154 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 4.155 (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: 410 Temperature: 1.300000 Total energy: -494.302894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.302894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.878111 (E_RNA) where: Base-Base interactions energy: -369.983 where: short stacking energy: -139.132 Base-Backbone interact. energy: -0.138 local terms energy: -125.757700 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -485.467284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.467284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.669494 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -134.411 Base-Backbone interact. energy: -0.469 local terms energy: -115.412470 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -608.295659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.406744 (E_RNA) where: Base-Base interactions energy: -441.624 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.000 local terms energy: -166.782251 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -600.025683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.025683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.211275 (E_RNA) where: Base-Base interactions energy: -434.907 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.001 local terms energy: -165.372840 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -570.270678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.270678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.765621 (E_RNA) where: Base-Base interactions energy: -411.056 where: short stacking energy: -151.360 Base-Backbone interact. energy: -0.878 local terms energy: -158.831212 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -40.812 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -549.389762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.389762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.204379 (E_RNA) where: Base-Base interactions energy: -407.086 where: short stacking energy: -150.338 Base-Backbone interact. energy: 0.369 local terms energy: -144.487827 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -43.023 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: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -544.778372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.778372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.967928 (E_RNA) where: Base-Base interactions energy: -400.217 where: short stacking energy: -153.593 Base-Backbone interact. energy: -2.013 local terms energy: -143.738054 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -544.385257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.933263 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -151.251 Base-Backbone interact. energy: 0.363 local terms energy: -133.439092 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -20.739 tors. eta vs tors. theta energy: -39.311 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: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -523.722684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.722684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.949386 (E_RNA) where: Base-Base interactions energy: -386.406 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.093 local terms energy: -138.449831 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -486.600168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.600168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.532506 (E_RNA) where: Base-Base interactions energy: -358.276 where: short stacking energy: -129.681 Base-Backbone interact. energy: -0.159 local terms energy: -130.097672 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -488.093560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.093560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.688333 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -137.581 Base-Backbone interact. energy: 2.883 local terms energy: -117.280519 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -515.305410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.305410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.481127 (E_RNA) where: Base-Base interactions energy: -395.803 where: short stacking energy: -146.979 Base-Backbone interact. energy: -0.970 local terms energy: -119.707785 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -608.672535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.672535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.835913 (E_RNA) where: Base-Base interactions energy: -444.173 where: short stacking energy: -168.123 Base-Backbone interact. energy: -0.001 local terms energy: -164.661871 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -51.374 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -603.172691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.172691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.300587 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -166.457 Base-Backbone interact. energy: -0.003 local terms energy: -168.116021 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -562.842662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.842662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647712 (E_RNA) where: Base-Base interactions energy: -403.936 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.722 local terms energy: -158.990100 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -42.394 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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -554.128499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.128499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.845075 (E_RNA) where: Base-Base interactions energy: -415.883 where: short stacking energy: -153.342 Base-Backbone interact. energy: 0.355 local terms energy: -139.316626 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -40.614 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -533.316072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.316072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.208091 (E_RNA) where: Base-Base interactions energy: -393.932 where: short stacking energy: -136.851 Base-Backbone interact. energy: 0.292 local terms energy: -140.568260 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -40.331 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -529.923055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.923055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.064001 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -140.171 Base-Backbone interact. energy: 0.658 local terms energy: -129.562162 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -546.994660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.802828 (E_RNA) where: Base-Base interactions energy: -407.180 where: short stacking energy: -149.351 Base-Backbone interact. energy: 1.183 local terms energy: -141.805972 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -484.992417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.992417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215913 (E_RNA) where: Base-Base interactions energy: -362.946 where: short stacking energy: -132.673 Base-Backbone interact. energy: 1.443 local terms energy: -127.713142 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -514.338229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.338229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.748743 (E_RNA) where: Base-Base interactions energy: -406.105 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.522 local terms energy: -108.122182 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -5.412 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -40.726 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: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -478.418807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.418807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.932032 (E_RNA) where: Base-Base interactions energy: -348.829 where: short stacking energy: -134.389 Base-Backbone interact. energy: -0.178 local terms energy: -135.925478 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 6.513 (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: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -610.122378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.122378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.495942 (E_RNA) where: Base-Base interactions energy: -444.318 where: short stacking energy: -171.334 Base-Backbone interact. energy: -0.011 local terms energy: -166.166646 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -53.074 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -601.180015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.180015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.430409 (E_RNA) where: Base-Base interactions energy: -435.744 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.002 local terms energy: -165.683862 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -52.979 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -569.765106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.765106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169709 (E_RNA) where: Base-Base interactions energy: -414.964 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.486 local terms energy: -154.720044 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -39.234 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: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -569.367090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.367090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995993 (E_RNA) where: Base-Base interactions energy: -407.334 where: short stacking energy: -149.890 Base-Backbone interact. energy: -1.687 local terms energy: -160.974158 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -553.585703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.585703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.298453 (E_RNA) where: Base-Base interactions energy: -418.189 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.644 local terms energy: -135.465787 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -41.152 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -542.225106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.225106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.877048 (E_RNA) where: Base-Base interactions energy: -404.375 where: short stacking energy: -143.668 Base-Backbone interact. energy: 1.811 local terms energy: -144.491865 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -526.875159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.875159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.299984 (E_RNA) where: Base-Base interactions energy: -392.539 where: short stacking energy: -145.094 Base-Backbone interact. energy: -0.237 local terms energy: -137.105257 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -483.164452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.164452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.631491 (E_RNA) where: Base-Base interactions energy: -359.336 where: short stacking energy: -132.452 Base-Backbone interact. energy: 0.234 local terms energy: -126.529448 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -36.345 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -518.091209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.091209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.396722 (E_RNA) where: Base-Base interactions energy: -391.653 where: short stacking energy: -140.371 Base-Backbone interact. energy: -0.967 local terms energy: -126.776467 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -497.220842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.220842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.311029 (E_RNA) where: Base-Base interactions energy: -358.369 where: short stacking energy: -131.616 Base-Backbone interact. energy: -0.114 local terms energy: -139.827711 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -36.601 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: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -620.028533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.028533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.125027 (E_RNA) where: Base-Base interactions energy: -443.759 where: short stacking energy: -173.713 Base-Backbone interact. energy: -0.003 local terms energy: -176.363330 where: bonds (distance) C4'-P energy: -32.087 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -51.789 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -603.053052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.053052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.294299 (E_RNA) where: Base-Base interactions energy: -440.441 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.122 local terms energy: -162.731380 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -574.238525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.238525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.310926 (E_RNA) where: Base-Base interactions energy: -433.355 where: short stacking energy: -160.936 Base-Backbone interact. energy: 0.283 local terms energy: -141.238153 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -556.799615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.799615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.452564 (E_RNA) where: Base-Base interactions energy: -412.929 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.146 local terms energy: -144.377635 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -37.926 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: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -551.325147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.325147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.914133 (E_RNA) where: Base-Base interactions energy: -409.480 where: short stacking energy: -139.959 Base-Backbone interact. energy: -1.225 local terms energy: -141.208657 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -39.587 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -541.583945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.583945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.928315 (E_RNA) where: Base-Base interactions energy: -406.364 where: short stacking energy: -152.208 Base-Backbone interact. energy: 1.441 local terms energy: -137.005422 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -39.380 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: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -528.153701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.153701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.736403 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -143.348 Base-Backbone interact. energy: 0.115 local terms energy: -134.578472 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -39.470 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: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -497.519275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.519275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.062252 (E_RNA) where: Base-Base interactions energy: -362.754 where: short stacking energy: -130.627 Base-Backbone interact. energy: 0.073 local terms energy: -137.921425 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -496.107070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.107070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.940389 (E_RNA) where: Base-Base interactions energy: -366.074 where: short stacking energy: -140.594 Base-Backbone interact. energy: -0.429 local terms energy: -132.438039 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 2.833 (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: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -523.439987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.439987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.671168 (E_RNA) where: Base-Base interactions energy: -398.593 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.082 local terms energy: -125.996079 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -41.575 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -605.383550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.383550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.986320 (E_RNA) where: Base-Base interactions energy: -434.614 where: short stacking energy: -162.119 Base-Backbone interact. energy: -0.000 local terms energy: -171.372071 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -29.638 tors. eta vs tors. theta energy: -47.509 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: 2 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -577.699504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.699504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.320528 (E_RNA) where: Base-Base interactions energy: -425.594 where: short stacking energy: -153.385 Base-Backbone interact. energy: 1.346 local terms energy: -154.071929 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -42.634 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: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -595.185704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.185704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.361303 (E_RNA) where: Base-Base interactions energy: -434.163 where: short stacking energy: -164.099 Base-Backbone interact. energy: -0.001 local terms energy: -161.197751 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -25.882 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -546.675386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.675386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.741758 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -148.599 Base-Backbone interact. energy: 1.557 local terms energy: -147.003578 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -40.717 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: 5, replica: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -563.757410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.757410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.691788 (E_RNA) where: Base-Base interactions energy: -419.810 where: short stacking energy: -153.601 Base-Backbone interact. energy: -1.390 local terms energy: -143.492736 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -41.832 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: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -529.816371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.816371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.026444 (E_RNA) where: Base-Base interactions energy: -395.607 where: short stacking energy: -143.910 Base-Backbone interact. energy: -1.001 local terms energy: -134.823947 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -539.012802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.012802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.213571 (E_RNA) where: Base-Base interactions energy: -397.756 where: short stacking energy: -144.117 Base-Backbone interact. energy: 0.201 local terms energy: -142.658381 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -40.533 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -498.086204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.086204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.411050 (E_RNA) where: Base-Base interactions energy: -380.276 where: short stacking energy: -138.914 Base-Backbone interact. energy: 0.125 local terms energy: -119.260784 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -498.546445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.546445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.718696 (E_RNA) where: Base-Base interactions energy: -357.503 where: short stacking energy: -129.623 Base-Backbone interact. energy: -0.237 local terms energy: -142.979287 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -38.650 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: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -505.858592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.858592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.711585 (E_RNA) where: Base-Base interactions energy: -364.101 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.400 local terms energy: -142.210771 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -37.915 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: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -591.247384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.247384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.675667 (E_RNA) where: Base-Base interactions energy: -433.438 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.891 local terms energy: -157.346514 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -605.717880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.717880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.031089 (E_RNA) where: Base-Base interactions energy: -438.199 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.001 local terms energy: -169.140586 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -600.524384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.524384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.658813 (E_RNA) where: Base-Base interactions energy: -434.434 where: short stacking energy: -168.546 Base-Backbone interact. energy: -0.005 local terms energy: -166.219383 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -547.767879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.767879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.333681 (E_RNA) where: Base-Base interactions energy: -415.676 where: short stacking energy: -154.324 Base-Backbone interact. energy: 0.113 local terms energy: -132.770572 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -549.092956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.092956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.454625 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -146.413 Base-Backbone interact. energy: 1.337 local terms energy: -141.169782 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -523.628051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.409324 (E_RNA) where: Base-Base interactions energy: -389.187 where: short stacking energy: -143.932 Base-Backbone interact. energy: -0.566 local terms energy: -139.656757 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -37.927 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: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -534.252970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.252970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.889122 (E_RNA) where: Base-Base interactions energy: -397.676 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.292 local terms energy: -137.921596 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -499.173949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.173949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.262865 (E_RNA) where: Base-Base interactions energy: -376.861 where: short stacking energy: -141.323 Base-Backbone interact. energy: 3.190 local terms energy: -127.591501 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -497.579225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.579225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.679295 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -136.698 Base-Backbone interact. energy: 5.931 local terms energy: -134.996678 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 7.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -509.388615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.388615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.634069 (E_RNA) where: Base-Base interactions energy: -380.287 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.590 local terms energy: -130.757670 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -39.399 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -587.334249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.824934 (E_RNA) where: Base-Base interactions energy: -430.520 where: short stacking energy: -158.751 Base-Backbone interact. energy: -1.622 local terms energy: -155.682477 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -41.639 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: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -605.733058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.733058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.928795 (E_RNA) where: Base-Base interactions energy: -443.158 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.001 local terms energy: -162.769337 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -591.638251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.638251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.841050 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.000 local terms energy: -167.850835 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -539.699776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.699776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.926418 (E_RNA) where: Base-Base interactions energy: -399.470 where: short stacking energy: -144.223 Base-Backbone interact. energy: 1.169 local terms energy: -141.625036 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -550.505212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.505212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.860695 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -148.223 Base-Backbone interact. energy: 0.905 local terms energy: -145.260145 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -42.721 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -540.440698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.440698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.904290 (E_RNA) where: Base-Base interactions energy: -408.702 where: short stacking energy: -148.898 Base-Backbone interact. energy: 2.316 local terms energy: -134.528416 where: bonds (distance) C4'-P energy: -24.581 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -544.305720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.305720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.316542 (E_RNA) where: Base-Base interactions energy: -396.326 where: short stacking energy: -146.785 Base-Backbone interact. energy: 0.057 local terms energy: -149.047808 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -40.971 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: 8, replica: 10 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -505.357338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.357338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.349110 (E_RNA) where: Base-Base interactions energy: -378.986 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.785 local terms energy: -129.578558 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 3.992 (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: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -512.814186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.814186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.873162 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -139.635 Base-Backbone interact. energy: 0.645 local terms energy: -137.856638 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.264 tors. eta vs tors. theta energy: -39.182 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: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -486.104389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.104389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.075555 (E_RNA) where: Base-Base interactions energy: -352.089 where: short stacking energy: -128.926 Base-Backbone interact. energy: -0.188 local terms energy: -135.798288 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -39.849 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -610.419495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.419495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.631625 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.003 local terms energy: -172.390102 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -50.250 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -576.736283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.736283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.369263 (E_RNA) where: Base-Base interactions energy: -426.206 where: short stacking energy: -163.421 Base-Backbone interact. energy: 1.744 local terms energy: -152.907600 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -43.206 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: 3, replica: 9 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -599.218676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.218676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.407219 (E_RNA) where: Base-Base interactions energy: -439.844 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.002 local terms energy: -159.561014 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -541.463931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.463931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.082008 (E_RNA) where: Base-Base interactions energy: -401.248 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.387 local terms energy: -141.447078 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -42.416 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: 5, replica: 5 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -538.381145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.381145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.018509 (E_RNA) where: Base-Base interactions energy: -401.008 where: short stacking energy: -152.034 Base-Backbone interact. energy: 1.192 local terms energy: -140.436724 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 1.637 (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: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -554.111840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.111840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.167267 (E_RNA) where: Base-Base interactions energy: -414.949 where: short stacking energy: -150.700 Base-Backbone interact. energy: -1.442 local terms energy: -138.776261 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 1.055 (S_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: 418 Temperature: 1.200000 Total energy: -509.671489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.671489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.385590 (E_RNA) where: Base-Base interactions energy: -385.951 where: short stacking energy: -143.591 Base-Backbone interact. energy: 2.712 local terms energy: -127.147167 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -38.888 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: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -540.607829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.607829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.922988 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -147.093 Base-Backbone interact. energy: -0.767 local terms energy: -141.351902 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -500.402631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.402631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.954865 (E_RNA) where: Base-Base interactions energy: -367.454 where: short stacking energy: -128.263 Base-Backbone interact. energy: 0.221 local terms energy: -135.721848 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 2.552 (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: 418 Temperature: 1.350000 Total energy: -470.654325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.654325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.991256 (E_RNA) where: Base-Base interactions energy: -354.455 where: short stacking energy: -126.229 Base-Backbone interact. energy: -0.025 local terms energy: -119.511336 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -615.476969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.476969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.740547 (E_RNA) where: Base-Base interactions energy: -453.649 where: short stacking energy: -171.181 Base-Backbone interact. energy: -0.001 local terms energy: -162.090845 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -599.669365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.669365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.920778 (E_RNA) where: Base-Base interactions energy: -440.225 where: short stacking energy: -167.504 Base-Backbone interact. energy: -0.001 local terms energy: -159.694718 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -49.447 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: 419 Temperature: 1.000000 Total energy: -570.414609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.414609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381985 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -155.406 Base-Backbone interact. energy: -1.011 local terms energy: -151.703869 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -40.628 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: 4, replica: 5 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -552.622986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.622986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.885609 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -144.854 Base-Backbone interact. energy: 0.627 local terms energy: -152.827611 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -39.805 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -538.702346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.702346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.547181 (E_RNA) where: Base-Base interactions energy: -391.251 where: short stacking energy: -141.937 Base-Backbone interact. energy: -0.990 local terms energy: -147.305837 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -37.664 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: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -541.070941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.070941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960320 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.899 local terms energy: -129.565764 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -40.273 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: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -517.673528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.673528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.129680 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -148.452 Base-Backbone interact. energy: 1.206 local terms energy: -129.027758 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -40.301 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: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -515.914035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.914035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.576928 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -141.291 Base-Backbone interact. energy: 2.311 local terms energy: -126.284367 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -504.610406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.610406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.756693 (E_RNA) where: Base-Base interactions energy: -384.875 where: short stacking energy: -142.179 Base-Backbone interact. energy: 2.930 local terms energy: -123.812391 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -35.367 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: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -472.005382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.005382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.695005 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.078 local terms energy: -115.500533 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -34.476 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: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -608.457392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.457392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.739436 (E_RNA) where: Base-Base interactions energy: -441.611 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.000 local terms energy: -167.128232 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -52.006 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -606.531342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.531342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.742713 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -170.813 Base-Backbone interact. energy: -0.611 local terms energy: -168.154113 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.784 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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -558.866647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.866647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.438753 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -145.306 Base-Backbone interact. energy: -1.169 local terms energy: -144.460371 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -555.086390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.086390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.645814 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -146.261 Base-Backbone interact. energy: -1.323 local terms energy: -145.301742 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -38.501 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: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -544.661195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.661195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572657 (E_RNA) where: Base-Base interactions energy: -416.457 where: short stacking energy: -152.253 Base-Backbone interact. energy: 2.437 local terms energy: -131.552577 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -40.660 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: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -539.098641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.098641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816861 (E_RNA) where: Base-Base interactions energy: -396.596 where: short stacking energy: -143.794 Base-Backbone interact. energy: 0.290 local terms energy: -144.511639 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -39.751 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -521.811429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.811429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.845619 (E_RNA) where: Base-Base interactions energy: -394.043 where: short stacking energy: -142.030 Base-Backbone interact. energy: -1.592 local terms energy: -129.210981 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -38.454 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -515.699824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.699824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.881435 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -145.874 Base-Backbone interact. energy: 3.654 local terms energy: -130.814277 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 2.182 (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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -520.177531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.177531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.575020 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.339 local terms energy: -115.360971 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -38.175 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: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -486.880232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.880232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.577631 (E_RNA) where: Base-Base interactions energy: -364.153 where: short stacking energy: -137.172 Base-Backbone interact. energy: -0.137 local terms energy: -127.288103 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -604.968674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.968674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.999362 (E_RNA) where: Base-Base interactions energy: -445.135 where: short stacking energy: -170.644 Base-Backbone interact. energy: -0.000 local terms energy: -159.863816 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -48.885 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: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -601.628115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.628115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.865694 (E_RNA) where: Base-Base interactions energy: -437.148 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.043 local terms energy: -164.674472 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -568.109015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.109015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.465017 (E_RNA) where: Base-Base interactions energy: -413.663 where: short stacking energy: -157.020 Base-Backbone interact. energy: -2.349 local terms energy: -152.453379 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -554.523376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.523376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.874645 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -149.966 Base-Backbone interact. energy: -1.925 local terms energy: -139.008223 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -538.106334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.106334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.664152 (E_RNA) where: Base-Base interactions energy: -401.575 where: short stacking energy: -137.517 Base-Backbone interact. energy: -0.869 local terms energy: -136.219636 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -40.728 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: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -535.953871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.953871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.534705 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.216 local terms energy: -143.418552 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -38.346 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: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -499.119406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.119406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.052062 (E_RNA) where: Base-Base interactions energy: -370.014 where: short stacking energy: -134.149 Base-Backbone interact. energy: -0.197 local terms energy: -133.840620 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -503.882755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.882755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.906406 (E_RNA) where: Base-Base interactions energy: -378.687 where: short stacking energy: -130.283 Base-Backbone interact. energy: 1.888 local terms energy: -129.107921 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -35.616 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -513.980560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.980560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.038296 (E_RNA) where: Base-Base interactions energy: -385.294 where: short stacking energy: -142.309 Base-Backbone interact. energy: -0.402 local terms energy: -129.342872 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -499.310051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.310051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.315575 (E_RNA) where: Base-Base interactions energy: -375.832 where: short stacking energy: -137.556 Base-Backbone interact. energy: -0.419 local terms energy: -124.064163 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -36.397 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: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -610.166828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.166828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.401087 (E_RNA) where: Base-Base interactions energy: -444.393 where: short stacking energy: -168.925 Base-Backbone interact. energy: -0.001 local terms energy: -166.006914 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -607.281297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.281297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.113365 (E_RNA) where: Base-Base interactions energy: -443.789 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.005 local terms energy: -164.319329 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -52.183 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: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -555.515418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.515418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119398 (E_RNA) where: Base-Base interactions energy: -406.808 where: short stacking energy: -146.825 Base-Backbone interact. energy: 0.654 local terms energy: -149.965370 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -562.316642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.316642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.305913 (E_RNA) where: Base-Base interactions energy: -413.506 where: short stacking energy: -153.828 Base-Backbone interact. energy: 0.154 local terms energy: -149.954012 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -41.558 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: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -549.137401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.137401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.725487 (E_RNA) where: Base-Base interactions energy: -401.688 where: short stacking energy: -150.587 Base-Backbone interact. energy: 2.202 local terms energy: -151.239158 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -538.328491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.328491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.108189 (E_RNA) where: Base-Base interactions energy: -397.980 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.244 local terms energy: -141.884564 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -36.307 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: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -500.918299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.918299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.617063 (E_RNA) where: Base-Base interactions energy: -378.047 where: short stacking energy: -139.668 Base-Backbone interact. energy: -1.571 local terms energy: -121.998840 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -494.868164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.868164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.385941 (E_RNA) where: Base-Base interactions energy: -376.906 where: short stacking energy: -143.568 Base-Backbone interact. energy: -0.043 local terms energy: -129.436945 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 11.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -489.414975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.414975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.101527 (E_RNA) where: Base-Base interactions energy: -364.938 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.312 local terms energy: -126.851445 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -483.498248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.498248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.437585 (E_RNA) where: Base-Base interactions energy: -376.903 where: short stacking energy: -138.358 Base-Backbone interact. energy: -1.517 local terms energy: -108.017157 where: bonds (distance) C4'-P energy: -10.848 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -607.932725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.932725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.066258 (E_RNA) where: Base-Base interactions energy: -447.197 where: short stacking energy: -171.034 Base-Backbone interact. energy: -0.005 local terms energy: -160.864661 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -602.719852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.719852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.943282 (E_RNA) where: Base-Base interactions energy: -449.283 where: short stacking energy: -173.428 Base-Backbone interact. energy: -0.003 local terms energy: -153.657140 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -557.297242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.297242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.849482 (E_RNA) where: Base-Base interactions energy: -414.603 where: short stacking energy: -155.120 Base-Backbone interact. energy: -1.874 local terms energy: -141.372788 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -37.962 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -559.635585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.635585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.158432 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -155.254 Base-Backbone interact. energy: 0.175 local terms energy: -137.649034 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -39.525 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: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -543.292633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.292633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.349829 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -142.234 Base-Backbone interact. energy: -0.480 local terms energy: -152.665744 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -554.959095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.959095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.158007 (E_RNA) where: Base-Base interactions energy: -409.262 where: short stacking energy: -153.404 Base-Backbone interact. energy: -0.465 local terms energy: -146.431448 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -36.173 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -40.544 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: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -507.738707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.738707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.561335 (E_RNA) where: Base-Base interactions energy: -369.285 where: short stacking energy: -135.239 Base-Backbone interact. energy: 0.220 local terms energy: -143.496296 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -32.075 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -510.560936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.560936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.373734 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -131.780 Base-Backbone interact. energy: 1.949 local terms energy: -134.401006 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -508.070376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.070376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.986624 (E_RNA) where: Base-Base interactions energy: -381.128 where: short stacking energy: -140.856 Base-Backbone interact. energy: 0.602 local terms energy: -133.460969 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 5.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -493.444708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.444708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.373286 (E_RNA) where: Base-Base interactions energy: -364.140 where: short stacking energy: -130.466 Base-Backbone interact. energy: 1.531 local terms energy: -132.763592 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -39.110 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: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -608.164030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.164030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.320828 (E_RNA) where: Base-Base interactions energy: -438.542 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.001 local terms energy: -169.778031 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -35.428 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -600.468435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.468435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.622247 (E_RNA) where: Base-Base interactions energy: -441.986 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.001 local terms energy: -158.635204 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -50.779 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -576.130705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.130705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.378078 (E_RNA) where: Base-Base interactions energy: -437.883 where: short stacking energy: -160.608 Base-Backbone interact. energy: 1.923 local terms energy: -140.417251 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -42.391 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -553.665808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.665808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.556888 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.835 local terms energy: -147.029460 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -42.030 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -554.970988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.970988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584258 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -153.558 Base-Backbone interact. energy: 3.061 local terms energy: -149.253162 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -39.208 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -544.579092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.579092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.919288 (E_RNA) where: Base-Base interactions energy: -406.663 where: short stacking energy: -150.625 Base-Backbone interact. energy: 5.764 local terms energy: -144.019340 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -24.837 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -533.531206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.531206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.963863 (E_RNA) where: Base-Base interactions energy: -395.809 where: short stacking energy: -146.247 Base-Backbone interact. energy: -0.741 local terms energy: -139.413318 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 2.433 (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: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -508.503295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.503295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.602198 (E_RNA) where: Base-Base interactions energy: -375.697 where: short stacking energy: -129.915 Base-Backbone interact. energy: -0.140 local terms energy: -135.766173 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 3.099 (S_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: 424 Temperature: 1.300000 Total energy: -519.592940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.592940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.407513 (E_RNA) where: Base-Base interactions energy: -382.837 where: short stacking energy: -134.972 Base-Backbone interact. energy: -0.163 local terms energy: -139.407908 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -496.954803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.954803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.829101 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -135.016 Base-Backbone interact. energy: -0.885 local terms energy: -126.326934 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -604.925729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.925729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.026342 (E_RNA) where: Base-Base interactions energy: -443.442 where: short stacking energy: -170.645 Base-Backbone interact. energy: -0.001 local terms energy: -161.583815 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -579.450664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.450664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.056329 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -159.286 Base-Backbone interact. energy: -1.027 local terms energy: -156.809104 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -590.705593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.705593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827112 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -160.107 Base-Backbone interact. energy: -0.001 local terms energy: -163.510279 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -564.907581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.907581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.405452 (E_RNA) where: Base-Base interactions energy: -420.011 where: short stacking energy: -156.503 Base-Backbone interact. energy: 0.127 local terms energy: -145.522326 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -41.537 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: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -560.671138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.671138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.404047 (E_RNA) where: Base-Base interactions energy: -412.325 where: short stacking energy: -154.037 Base-Backbone interact. energy: -0.580 local terms energy: -148.499301 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -41.465 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: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -556.365417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.365417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168871 (E_RNA) where: Base-Base interactions energy: -416.562 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.548 local terms energy: -140.057980 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -41.902 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -535.783318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.614155 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -141.168 Base-Backbone interact. energy: -2.696 local terms energy: -138.102984 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -510.242240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.242240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.948179 (E_RNA) where: Base-Base interactions energy: -381.281 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.400 local terms energy: -129.267168 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -35.905 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: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -484.537100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.537100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.836960 (E_RNA) where: Base-Base interactions energy: -355.897 where: short stacking energy: -128.494 Base-Backbone interact. energy: -0.485 local terms energy: -133.455090 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -494.935060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.935060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.837763 (E_RNA) where: Base-Base interactions energy: -360.208 where: short stacking energy: -128.091 Base-Backbone interact. energy: 0.147 local terms energy: -139.776951 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -607.843197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.843197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.843197 (E_RNA) where: Base-Base interactions energy: -448.410 where: short stacking energy: -171.318 Base-Backbone interact. energy: -0.000 local terms energy: -159.432956 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.813 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: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -568.650294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.650294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.853284 (E_RNA) where: Base-Base interactions energy: -420.197 where: short stacking energy: -150.451 Base-Backbone interact. energy: -0.245 local terms energy: -148.462684 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -589.663577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.663577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.999072 (E_RNA) where: Base-Base interactions energy: -432.231 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.042 local terms energy: -157.725478 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -563.108873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.108873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.657320 (E_RNA) where: Base-Base interactions energy: -415.923 where: short stacking energy: -150.738 Base-Backbone interact. energy: 2.190 local terms energy: -149.923726 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -42.031 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: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -554.926500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.926500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.405954 (E_RNA) where: Base-Base interactions energy: -410.972 where: short stacking energy: -157.121 Base-Backbone interact. energy: 1.626 local terms energy: -146.060341 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -531.464070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.464070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.567304 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -146.264 Base-Backbone interact. energy: -1.414 local terms energy: -142.937630 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 3.103 (S_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: 426 Temperature: 1.200000 Total energy: -498.376492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.376492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.574473 (E_RNA) where: Base-Base interactions energy: -377.288 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.561 local terms energy: -124.725690 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -515.227974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.227974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.824078 (E_RNA) where: Base-Base interactions energy: -393.401 where: short stacking energy: -144.668 Base-Backbone interact. energy: 1.752 local terms energy: -125.174916 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -38.350 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: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -512.642159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.642159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.316601 (E_RNA) where: Base-Base interactions energy: -384.216 where: short stacking energy: -143.744 Base-Backbone interact. energy: 1.376 local terms energy: -134.476755 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -42.402 Dist. restrs. and SS energy: 4.674 (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: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -473.084472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.084472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.520377 (E_RNA) where: Base-Base interactions energy: -354.203 where: short stacking energy: -133.583 Base-Backbone interact. energy: -1.276 local terms energy: -123.041720 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -604.458714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.458714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.655270 (E_RNA) where: Base-Base interactions energy: -446.035 where: short stacking energy: -171.118 Base-Backbone interact. energy: -0.008 local terms energy: -158.612183 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -49.364 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: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -600.076732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.076732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.242498 (E_RNA) where: Base-Base interactions energy: -436.541 where: short stacking energy: -167.734 Base-Backbone interact. energy: -0.001 local terms energy: -163.700389 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -565.547359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.547359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857711 (E_RNA) where: Base-Base interactions energy: -412.575 where: short stacking energy: -149.729 Base-Backbone interact. energy: 0.705 local terms energy: -153.987797 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -546.530156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.530156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.347266 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -148.346 Base-Backbone interact. energy: -1.653 local terms energy: -140.834612 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -33.645 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: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -549.043116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.043116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.746136 (E_RNA) where: Base-Base interactions energy: -410.558 where: short stacking energy: -149.409 Base-Backbone interact. energy: -0.898 local terms energy: -138.290424 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -37.419 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: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -516.742712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.742712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.118679 (E_RNA) where: Base-Base interactions energy: -386.741 where: short stacking energy: -142.624 Base-Backbone interact. energy: 0.765 local terms energy: -132.142539 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -36.407 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: 7, replica: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -539.251880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.251880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.919351 (E_RNA) where: Base-Base interactions energy: -400.704 where: short stacking energy: -141.839 Base-Backbone interact. energy: -1.082 local terms energy: -138.133348 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -38.948 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: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -527.027368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.027368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.101417 (E_RNA) where: Base-Base interactions energy: -383.752 where: short stacking energy: -138.070 Base-Backbone interact. energy: -0.592 local terms energy: -145.497753 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -499.532567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.532567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.342019 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -133.557 Base-Backbone interact. energy: 0.051 local terms energy: -136.337365 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -38.562 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -480.250701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.250701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.517991 (E_RNA) where: Base-Base interactions energy: -365.747 where: short stacking energy: -130.040 Base-Backbone interact. energy: -1.386 local terms energy: -115.385300 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -613.077372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.077372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.108614 (E_RNA) where: Base-Base interactions energy: -442.028 where: short stacking energy: -165.701 Base-Backbone interact. energy: -0.239 local terms energy: -170.841409 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -52.174 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: 428 Temperature: 0.950000 Total energy: -601.954597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.954597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.108367 (E_RNA) where: Base-Base interactions energy: -438.409 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.008 local terms energy: -164.104782 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -556.858391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.858391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.551543 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.597 local terms energy: -151.128403 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -41.226 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: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -554.750324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.750324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.095771 (E_RNA) where: Base-Base interactions energy: -414.560 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.868 local terms energy: -139.667545 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -551.562093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.562093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.663794 (E_RNA) where: Base-Base interactions energy: -415.444 where: short stacking energy: -153.201 Base-Backbone interact. energy: 0.111 local terms energy: -136.331073 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -519.005524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.005524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.370476 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -140.445 Base-Backbone interact. energy: 0.298 local terms energy: -136.222959 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -539.936365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.936365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.404299 (E_RNA) where: Base-Base interactions energy: -419.016 where: short stacking energy: -157.002 Base-Backbone interact. energy: 1.141 local terms energy: -122.529242 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -38.856 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: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -515.156234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.156234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.867649 (E_RNA) where: Base-Base interactions energy: -380.801 where: short stacking energy: -140.960 Base-Backbone interact. energy: -0.791 local terms energy: -136.817455 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -488.407018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.407018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.633716 (E_RNA) where: Base-Base interactions energy: -360.255 where: short stacking energy: -135.732 Base-Backbone interact. energy: -0.384 local terms energy: -133.994694 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 6.227 (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: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -484.792180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.792180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.987591 (E_RNA) where: Base-Base interactions energy: -356.337 where: short stacking energy: -126.203 Base-Backbone interact. energy: -0.075 local terms energy: -130.575439 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -606.877074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.877074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.301197 (E_RNA) where: Base-Base interactions energy: -441.569 where: short stacking energy: -170.164 Base-Backbone interact. energy: -0.001 local terms energy: -165.953251 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -50.788 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -602.776527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.776527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.124123 (E_RNA) where: Base-Base interactions energy: -443.215 where: short stacking energy: -167.290 Base-Backbone interact. energy: -0.001 local terms energy: -160.416001 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -561.607468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.607468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.375801 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -145.343 Base-Backbone interact. energy: 1.131 local terms energy: -156.743819 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -25.176 tors. eta vs tors. theta energy: -41.071 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: 5 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -546.375389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.375389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.024504 (E_RNA) where: Base-Base interactions energy: -408.765 where: short stacking energy: -150.333 Base-Backbone interact. energy: -0.938 local terms energy: -137.321800 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -39.586 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: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -542.970183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.970183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697391 (E_RNA) where: Base-Base interactions energy: -394.970 where: short stacking energy: -146.607 Base-Backbone interact. energy: -1.163 local terms energy: -147.564405 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -40.672 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: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -543.826319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.826319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.898664 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -148.635 Base-Backbone interact. energy: 1.306 local terms energy: -145.685396 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 1.072 (S_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: 429 Temperature: 1.200000 Total energy: -527.288232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.288232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.853041 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -143.623 Base-Backbone interact. energy: 2.496 local terms energy: -131.412790 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -508.630191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.630191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.628923 (E_RNA) where: Base-Base interactions energy: -376.289 where: short stacking energy: -134.557 Base-Backbone interact. energy: -0.393 local terms energy: -134.947496 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -37.905 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: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -488.508835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.508835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.902906 (E_RNA) where: Base-Base interactions energy: -363.528 where: short stacking energy: -135.558 Base-Backbone interact. energy: 4.162 local terms energy: -131.537243 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -40.961 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -487.526269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.526269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.789654 (E_RNA) where: Base-Base interactions energy: -359.699 where: short stacking energy: -136.688 Base-Backbone interact. energy: -0.044 local terms energy: -133.046290 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -20.582 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 5.263 (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: 7 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -610.889653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.889653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.246338 (E_RNA) where: Base-Base interactions energy: -447.631 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.002 local terms energy: -163.613454 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -52.654 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: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -607.196697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.196697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.372270 (E_RNA) where: Base-Base interactions energy: -432.238 where: short stacking energy: -160.690 Base-Backbone interact. energy: -0.000 local terms energy: -175.133838 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -51.183 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: 5 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -566.512394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.512394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.066843 (E_RNA) where: Base-Base interactions energy: -412.991 where: short stacking energy: -152.552 Base-Backbone interact. energy: -0.237 local terms energy: -153.838239 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -42.269 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: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -554.569774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.569774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.950516 (E_RNA) where: Base-Base interactions energy: -411.130 where: short stacking energy: -148.522 Base-Backbone interact. energy: -0.420 local terms energy: -143.400902 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -39.289 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -556.769131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.769131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.360527 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -148.450 Base-Backbone interact. energy: 0.878 local terms energy: -141.747877 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -33.324 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -36.692 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: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -530.193955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.193955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.441308 (E_RNA) where: Base-Base interactions energy: -396.357 where: short stacking energy: -147.297 Base-Backbone interact. energy: -0.333 local terms energy: -135.751486 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -519.584654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.584654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.634887 (E_RNA) where: Base-Base interactions energy: -380.100 where: short stacking energy: -140.166 Base-Backbone interact. energy: -1.051 local terms energy: -141.552134 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -508.632567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.632567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.099443 (E_RNA) where: Base-Base interactions energy: -378.714 where: short stacking energy: -138.123 Base-Backbone interact. energy: 1.612 local terms energy: -133.997100 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -38.122 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: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -495.991181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.991181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.904170 (E_RNA) where: Base-Base interactions energy: -365.477 where: short stacking energy: -133.538 Base-Backbone interact. energy: -0.625 local terms energy: -132.802859 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -492.223778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.223778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.646489 (E_RNA) where: Base-Base interactions energy: -367.593 where: short stacking energy: -133.971 Base-Backbone interact. energy: 0.624 local terms energy: -126.677200 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -605.106090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.106090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.226754 (E_RNA) where: Base-Base interactions energy: -441.049 where: short stacking energy: -165.163 Base-Backbone interact. energy: -0.041 local terms energy: -164.362256 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -607.228853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.228853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.411593 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.003 local terms energy: -167.269419 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -51.255 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: 5 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -561.348143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.348143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.643116 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -149.332 Base-Backbone interact. energy: 1.836 local terms energy: -148.806685 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -550.550089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.050514 (E_RNA) where: Base-Base interactions energy: -412.774 where: short stacking energy: -149.177 Base-Backbone interact. energy: 4.084 local terms energy: -142.359883 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -35.963 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -545.965762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.965762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.929706 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.599 local terms energy: -138.686495 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -40.887 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: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -534.416798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.416798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.295244 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -143.638 Base-Backbone interact. energy: 0.109 local terms energy: -146.767042 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 1.878 (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: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -518.849306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.849306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.411972 (E_RNA) where: Base-Base interactions energy: -379.783 where: short stacking energy: -139.577 Base-Backbone interact. energy: -0.364 local terms energy: -139.264649 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -512.136776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.136776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.630607 (E_RNA) where: Base-Base interactions energy: -374.488 where: short stacking energy: -140.781 Base-Backbone interact. energy: -1.029 local terms energy: -141.113381 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -506.369760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.369760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.257479 (E_RNA) where: Base-Base interactions energy: -390.342 where: short stacking energy: -146.504 Base-Backbone interact. energy: 0.952 local terms energy: -118.867624 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -40.274 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: 10, replica: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -502.242973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.242973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.539060 (E_RNA) where: Base-Base interactions energy: -369.545 where: short stacking energy: -136.437 Base-Backbone interact. energy: -1.474 local terms energy: -133.520273 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -37.187 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: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -606.044866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.044866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.342755 (E_RNA) where: Base-Base interactions energy: -436.761 where: short stacking energy: -167.498 Base-Backbone interact. energy: -0.006 local terms energy: -169.575809 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -26.103 tors. eta vs tors. theta energy: -51.911 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -596.326391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.326391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.454867 (E_RNA) where: Base-Base interactions energy: -440.578 where: short stacking energy: -166.028 Base-Backbone interact. energy: -0.028 local terms energy: -156.780595 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -579.391553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.391553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.718650 (E_RNA) where: Base-Base interactions energy: -424.006 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.734 local terms energy: -154.978050 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -554.076990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.076990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.276912 (E_RNA) where: Base-Base interactions energy: -412.401 where: short stacking energy: -146.799 Base-Backbone interact. energy: 0.465 local terms energy: -142.340324 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -31.684 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -37.704 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -542.574514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.574514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.242379 (E_RNA) where: Base-Base interactions energy: -393.941 where: short stacking energy: -146.984 Base-Backbone interact. energy: -0.733 local terms energy: -148.567846 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -39.648 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: 6, replica: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -545.494453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.494453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.174891 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.942 local terms energy: -140.606249 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -39.915 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: 432 Temperature: 1.200000 Total energy: -501.802269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.802269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.206388 (E_RNA) where: Base-Base interactions energy: -365.831 where: short stacking energy: -139.649 Base-Backbone interact. energy: 1.533 local terms energy: -141.908087 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -40.434 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -509.721875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.721875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.983456 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -143.650 Base-Backbone interact. energy: 1.961 local terms energy: -116.857455 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 2.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -506.186982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.186982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.536776 (E_RNA) where: Base-Base interactions energy: -375.381 where: short stacking energy: -134.383 Base-Backbone interact. energy: -0.668 local terms energy: -133.487742 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 3.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -495.346492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.346492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.475633 (E_RNA) where: Base-Base interactions energy: -384.406 where: short stacking energy: -134.335 Base-Backbone interact. energy: -0.724 local terms energy: -112.345074 where: bonds (distance) C4'-P energy: -13.143 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -35.767 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: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -610.471594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.471594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.562078 (E_RNA) where: Base-Base interactions energy: -442.303 where: short stacking energy: -169.077 Base-Backbone interact. energy: -0.595 local terms energy: -167.663787 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -52.759 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -567.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.238351 (E_RNA) where: Base-Base interactions energy: -414.556 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.362 local terms energy: -153.320061 where: bonds (distance) C4'-P energy: -30.938 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -40.182 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: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -593.372759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.372759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.714940 (E_RNA) where: Base-Base interactions energy: -431.862 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.001 local terms energy: -162.695426 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -555.492249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119963 (E_RNA) where: Base-Base interactions energy: -409.971 where: short stacking energy: -145.899 Base-Backbone interact. energy: 0.013 local terms energy: -146.162079 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -38.717 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: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -541.809234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.809234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.185622 (E_RNA) where: Base-Base interactions energy: -413.820 where: short stacking energy: -147.632 Base-Backbone interact. energy: -0.272 local terms energy: -128.094295 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -539.487117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.487117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845190 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.032 local terms energy: -137.557368 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -41.824 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: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -518.645675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.645675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.092572 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -139.585 Base-Backbone interact. energy: 2.742 local terms energy: -135.082367 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -517.645896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.645896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.550947 (E_RNA) where: Base-Base interactions energy: -388.383 where: short stacking energy: -139.247 Base-Backbone interact. energy: -0.348 local terms energy: -129.819513 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -502.381660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.381660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.330283 (E_RNA) where: Base-Base interactions energy: -379.999 where: short stacking energy: -139.842 Base-Backbone interact. energy: -0.152 local terms energy: -125.179264 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -486.006258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.006258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.194291 (E_RNA) where: Base-Base interactions energy: -372.164 where: short stacking energy: -134.895 Base-Backbone interact. energy: -0.174 local terms energy: -114.856114 where: bonds (distance) C4'-P energy: -11.231 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -606.490697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.490697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.804538 (E_RNA) where: Base-Base interactions energy: -439.610 where: short stacking energy: -170.881 Base-Backbone interact. energy: -0.002 local terms energy: -167.192309 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -574.916554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.916554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.955222 (E_RNA) where: Base-Base interactions energy: -418.513 where: short stacking energy: -157.502 Base-Backbone interact. energy: 0.511 local terms energy: -157.952897 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -43.136 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -595.723378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.723378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.877146 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -164.847 Base-Backbone interact. energy: -0.001 local terms energy: -153.504035 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -564.530852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.530852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.966685 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -152.732 Base-Backbone interact. energy: 0.493 local terms energy: -148.366846 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -550.433272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.433272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.521955 (E_RNA) where: Base-Base interactions energy: -415.267 where: short stacking energy: -152.664 Base-Backbone interact. energy: 0.584 local terms energy: -135.839306 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -540.601254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.601254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.255819 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -138.423 Base-Backbone interact. energy: -1.135 local terms energy: -137.697285 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -519.535439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.535439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.679530 (E_RNA) where: Base-Base interactions energy: -387.612 where: short stacking energy: -144.671 Base-Backbone interact. energy: -0.386 local terms energy: -132.682280 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -517.793537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.793537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.786372 (E_RNA) where: Base-Base interactions energy: -384.373 where: short stacking energy: -145.437 Base-Backbone interact. energy: -1.398 local terms energy: -133.015803 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -37.416 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -491.671312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.671312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.069160 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -146.039 Base-Backbone interact. energy: 0.352 local terms energy: -120.693517 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -35.169 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -496.948087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.948087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.621143 (E_RNA) where: Base-Base interactions energy: -367.793 where: short stacking energy: -134.578 Base-Backbone interact. energy: -0.814 local terms energy: -130.013982 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -37.881 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: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -599.355018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.355018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.563079 (E_RNA) where: Base-Base interactions energy: -434.557 where: short stacking energy: -167.240 Base-Backbone interact. energy: -0.026 local terms energy: -164.979807 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -605.026605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.026605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.044941 (E_RNA) where: Base-Base interactions energy: -445.631 where: short stacking energy: -167.160 Base-Backbone interact. energy: -0.001 local terms energy: -159.412608 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -48.396 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -562.845629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.845629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.437672 (E_RNA) where: Base-Base interactions energy: -416.180 where: short stacking energy: -152.975 Base-Backbone interact. energy: -1.003 local terms energy: -146.254090 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -42.451 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: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -556.676431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.676431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.052732 (E_RNA) where: Base-Base interactions energy: -417.084 where: short stacking energy: -149.908 Base-Backbone interact. energy: 2.452 local terms energy: -142.419862 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -544.799366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.799366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.089009 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -142.954 Base-Backbone interact. energy: -1.047 local terms energy: -139.701361 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -41.326 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: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -540.974380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.974380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.678755 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -146.999 Base-Backbone interact. energy: -0.571 local terms energy: -132.156496 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -518.531481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.531481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.172570 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -136.796 Base-Backbone interact. energy: -1.030 local terms energy: -140.102693 where: bonds (distance) C4'-P energy: -30.476 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -41.857 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -502.204617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.204617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.823944 (E_RNA) where: Base-Base interactions energy: -372.223 where: short stacking energy: -137.844 Base-Backbone interact. energy: 3.292 local terms energy: -136.893427 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 3.619 (S_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: 435 Temperature: 1.300000 Total energy: -506.455023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.455023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.686112 (E_RNA) where: Base-Base interactions energy: -383.085 where: short stacking energy: -134.089 Base-Backbone interact. energy: 1.858 local terms energy: -126.459017 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -501.324789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.724324 (E_RNA) where: Base-Base interactions energy: -378.452 where: short stacking energy: -131.775 Base-Backbone interact. energy: -0.533 local terms energy: -125.739242 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -605.166740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.166740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.510733 (E_RNA) where: Base-Base interactions energy: -441.463 where: short stacking energy: -170.111 Base-Backbone interact. energy: -0.007 local terms energy: -164.040564 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -35.231 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -599.315703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.315703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.733233 (E_RNA) where: Base-Base interactions energy: -432.879 where: short stacking energy: -165.472 Base-Backbone interact. energy: -0.046 local terms energy: -166.808758 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -32.272 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -51.988 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -557.385634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.385634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.591802 (E_RNA) where: Base-Base interactions energy: -408.091 where: short stacking energy: -154.141 Base-Backbone interact. energy: 0.160 local terms energy: -151.661034 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -559.664452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.664452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.349479 (E_RNA) where: Base-Base interactions energy: -416.881 where: short stacking energy: -154.447 Base-Backbone interact. energy: 2.377 local terms energy: -145.845452 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -535.825474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.825474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.392674 (E_RNA) where: Base-Base interactions energy: -397.102 where: short stacking energy: -149.054 Base-Backbone interact. energy: -0.112 local terms energy: -140.178735 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -40.089 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: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -526.108431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.108431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.175190 (E_RNA) where: Base-Base interactions energy: -390.754 where: short stacking energy: -148.810 Base-Backbone interact. energy: -1.058 local terms energy: -139.363177 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -526.921196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.921196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.444983 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -145.406 Base-Backbone interact. energy: 0.250 local terms energy: -140.153047 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -510.455819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.455819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.647429 (E_RNA) where: Base-Base interactions energy: -377.906 where: short stacking energy: -139.955 Base-Backbone interact. energy: -1.263 local terms energy: -133.478945 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 2.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -510.590590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.590590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.166861 (E_RNA) where: Base-Base interactions energy: -387.199 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.940 local terms energy: -124.028388 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -511.192128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.192128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.032644 (E_RNA) where: Base-Base interactions energy: -377.285 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.265 local terms energy: -134.482181 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -40.402 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: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -608.456775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.456775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.802003 (E_RNA) where: Base-Base interactions energy: -442.499 where: short stacking energy: -168.230 Base-Backbone interact. energy: -0.157 local terms energy: -166.145848 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -52.179 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: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -563.103480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.103480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.491585 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.059 local terms energy: -146.189269 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -39.496 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: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -604.165801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.165801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466239 (E_RNA) where: Base-Base interactions energy: -441.608 where: short stacking energy: -165.767 Base-Backbone interact. energy: -0.041 local terms energy: -162.816650 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -538.234603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.234603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.392124 (E_RNA) where: Base-Base interactions energy: -396.665 where: short stacking energy: -148.379 Base-Backbone interact. energy: 0.918 local terms energy: -143.645131 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -40.216 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: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -546.914713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.914713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.050633 (E_RNA) where: Base-Base interactions energy: -404.046 where: short stacking energy: -151.841 Base-Backbone interact. energy: -1.007 local terms energy: -142.997376 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -527.885771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.885771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.929957 (E_RNA) where: Base-Base interactions energy: -396.301 where: short stacking energy: -148.894 Base-Backbone interact. energy: -1.128 local terms energy: -132.501253 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -40.182 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: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -514.288944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.288944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.778856 (E_RNA) where: Base-Base interactions energy: -375.109 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.663 local terms energy: -142.007636 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -41.433 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -518.648410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.648410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.919437 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.130 local terms energy: -120.329809 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -34.649 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: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -523.665849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.665849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.186393 (E_RNA) where: Base-Base interactions energy: -389.426 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.276 local terms energy: -137.484400 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -38.610 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -491.211482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.211482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.827649 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -131.710 Base-Backbone interact. energy: -0.439 local terms energy: -131.483754 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -38.940 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -610.072948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.072948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.072948 (E_RNA) where: Base-Base interactions energy: -446.419 where: short stacking energy: -167.521 Base-Backbone interact. energy: -0.001 local terms energy: -163.653549 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -51.784 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: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -561.315891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.315891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.923532 (E_RNA) where: Base-Base interactions energy: -414.412 where: short stacking energy: -157.357 Base-Backbone interact. energy: 1.371 local terms energy: -149.883162 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -588.620027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.620027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.969692 (E_RNA) where: Base-Base interactions energy: -429.279 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.001 local terms energy: -159.689797 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.383 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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -540.518130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.360123 (E_RNA) where: Base-Base interactions energy: -405.645 where: short stacking energy: -143.211 Base-Backbone interact. energy: -1.020 local terms energy: -134.695635 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -41.497 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: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -542.491370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.733384 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.541 local terms energy: -142.144330 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -39.388 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -528.621835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.621835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.326889 (E_RNA) where: Base-Base interactions energy: -397.634 where: short stacking energy: -147.079 Base-Backbone interact. energy: -1.041 local terms energy: -130.652078 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -37.650 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: 3 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -514.350720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.350720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.390793 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -139.222 Base-Backbone interact. energy: 0.231 local terms energy: -131.575849 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -34.958 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: 8, replica: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -513.503206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.503206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.028068 (E_RNA) where: Base-Base interactions energy: -386.269 where: short stacking energy: -142.468 Base-Backbone interact. energy: 0.448 local terms energy: -129.207924 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -40.567 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -507.807150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.807150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.965338 (E_RNA) where: Base-Base interactions energy: -388.056 where: short stacking energy: -140.866 Base-Backbone interact. energy: -1.051 local terms energy: -119.858584 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -521.764480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.764480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.668587 (E_RNA) where: Base-Base interactions energy: -388.085 where: short stacking energy: -142.043 Base-Backbone interact. energy: -1.085 local terms energy: -134.572367 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -39.411 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -608.749291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.749291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.889421 (E_RNA) where: Base-Base interactions energy: -441.956 where: short stacking energy: -168.234 Base-Backbone interact. energy: 0.364 local terms energy: -167.296819 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -597.382603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.382603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.620649 (E_RNA) where: Base-Base interactions energy: -436.046 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.000 local terms energy: -162.068052 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -571.891141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.891141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.272193 (E_RNA) where: Base-Base interactions energy: -413.379 where: short stacking energy: -157.653 Base-Backbone interact. energy: -3.125 local terms energy: -155.768228 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -553.010756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.010756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.281496 (E_RNA) where: Base-Base interactions energy: -418.091 where: short stacking energy: -152.271 Base-Backbone interact. energy: 1.454 local terms energy: -136.644178 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -546.068738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.068738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.659736 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -143.743 Base-Backbone interact. energy: 1.786 local terms energy: -143.872375 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -35.788 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: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -549.463169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.463169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.935176 (E_RNA) where: Base-Base interactions energy: -402.661 where: short stacking energy: -144.123 Base-Backbone interact. energy: 0.812 local terms energy: -148.085399 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -38.255 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: 439 Temperature: 1.200000 Total energy: -528.818779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.818779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.234429 (E_RNA) where: Base-Base interactions energy: -401.282 where: short stacking energy: -145.492 Base-Backbone interact. energy: 1.634 local terms energy: -130.586247 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -40.511 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -512.119013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.119013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.617907 (E_RNA) where: Base-Base interactions energy: -382.412 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.909 local terms energy: -130.297326 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -37.122 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: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -506.712943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.712943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.543689 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -141.796 Base-Backbone interact. energy: 0.972 local terms energy: -126.809887 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -35.976 Dist. restrs. and SS energy: 1.831 (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: 439 Temperature: 1.350000 Total energy: -503.789330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.789330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.833675 (E_RNA) where: Base-Base interactions energy: -377.270 where: short stacking energy: -138.201 Base-Backbone interact. energy: 0.350 local terms energy: -127.913319 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -37.537 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: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -605.236021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.236021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.445331 (E_RNA) where: Base-Base interactions energy: -441.068 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.000 local terms energy: -164.475186 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -599.329153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.329153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.452830 (E_RNA) where: Base-Base interactions energy: -434.240 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.000 local terms energy: -165.212424 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -578.684303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.684303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.862750 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -154.395 Base-Backbone interact. energy: -1.435 local terms energy: -151.757914 where: bonds (distance) C4'-P energy: -31.043 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -42.817 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -560.129179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.129179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.859905 (E_RNA) where: Base-Base interactions energy: -414.419 where: short stacking energy: -159.410 Base-Backbone interact. energy: -1.674 local terms energy: -144.767169 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -41.298 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: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -544.666353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.666353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.200448 (E_RNA) where: Base-Base interactions energy: -409.890 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.778 local terms energy: -135.532858 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -36.556 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -551.186013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.186013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.453931 (E_RNA) where: Base-Base interactions energy: -406.982 where: short stacking energy: -150.364 Base-Backbone interact. energy: 1.604 local terms energy: -147.075889 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -514.977885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.977885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.294834 (E_RNA) where: Base-Base interactions energy: -384.056 where: short stacking energy: -142.633 Base-Backbone interact. energy: 2.140 local terms energy: -137.379078 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -40.249 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -518.875475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.875475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.649007 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -143.474 Base-Backbone interact. energy: 0.722 local terms energy: -137.514378 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -510.944306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.944306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.440745 (E_RNA) where: Base-Base interactions energy: -380.697 where: short stacking energy: -137.996 Base-Backbone interact. energy: 0.480 local terms energy: -131.438307 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -485.734515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.734515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.428899 (E_RNA) where: Base-Base interactions energy: -371.346 where: short stacking energy: -144.301 Base-Backbone interact. energy: 1.132 local terms energy: -123.895973 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 7.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -605.303187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.303187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.499811 (E_RNA) where: Base-Base interactions energy: -443.989 where: short stacking energy: -168.874 Base-Backbone interact. energy: -0.041 local terms energy: -161.469471 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -48.349 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -601.450466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.450466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.810076 (E_RNA) where: Base-Base interactions energy: -437.863 where: short stacking energy: -170.018 Base-Backbone interact. energy: -0.000 local terms energy: -163.947100 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.661 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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -557.712924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.712924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.177698 (E_RNA) where: Base-Base interactions energy: -417.037 where: short stacking energy: -148.980 Base-Backbone interact. energy: 0.576 local terms energy: -141.716750 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -551.987146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.987146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.918764 (E_RNA) where: Base-Base interactions energy: -413.791 where: short stacking energy: -155.149 Base-Backbone interact. energy: 3.674 local terms energy: -142.801278 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -39.863 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -540.014116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.318902 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.442 local terms energy: -143.868806 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -525.939850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.939850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469259 (E_RNA) where: Base-Base interactions energy: -383.736 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.007 local terms energy: -143.726276 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -39.744 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: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -511.842333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.842333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.326460 (E_RNA) where: Base-Base interactions energy: -378.735 where: short stacking energy: -136.188 Base-Backbone interact. energy: 1.796 local terms energy: -137.387816 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -22.751 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -520.196150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.196150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.230912 (E_RNA) where: Base-Base interactions energy: -386.480 where: short stacking energy: -135.569 Base-Backbone interact. energy: -1.292 local terms energy: -135.459777 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 3.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -506.297162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.297162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.922275 (E_RNA) where: Base-Base interactions energy: -362.766 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.961 local terms energy: -146.194894 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -39.604 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: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -495.440766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.440766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.901302 (E_RNA) where: Base-Base interactions energy: -360.391 where: short stacking energy: -137.562 Base-Backbone interact. energy: -0.451 local terms energy: -136.059843 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -37.928 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: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -605.745877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.745877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.032999 (E_RNA) where: Base-Base interactions energy: -443.917 where: short stacking energy: -169.855 Base-Backbone interact. energy: -0.043 local terms energy: -162.072921 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -49.523 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: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -603.498097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.498097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.949496 (E_RNA) where: Base-Base interactions energy: -443.199 where: short stacking energy: -171.125 Base-Backbone interact. energy: -0.001 local terms energy: -160.749533 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -556.180174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.180174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.735695 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.520 local terms energy: -138.984029 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -42.182 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -555.240779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.240779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.529742 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -150.664 Base-Backbone interact. energy: 0.797 local terms energy: -150.365732 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -42.382 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -542.479625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.299745 (E_RNA) where: Base-Base interactions energy: -406.063 where: short stacking energy: -149.872 Base-Backbone interact. energy: -0.359 local terms energy: -137.878225 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -38.305 Dist. restrs. and SS energy: 1.820 (S_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: 442 Temperature: 1.150000 Total energy: -536.408914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.408914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.293233 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -144.672 Base-Backbone interact. energy: -0.352 local terms energy: -136.106515 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -38.020 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -524.618423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.618423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.350601 (E_RNA) where: Base-Base interactions energy: -385.198 where: short stacking energy: -134.449 Base-Backbone interact. energy: 1.502 local terms energy: -142.654729 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -496.465657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.465657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.208307 (E_RNA) where: Base-Base interactions energy: -378.503 where: short stacking energy: -139.827 Base-Backbone interact. energy: 0.865 local terms energy: -120.570951 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -510.585105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.585105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.779869 (E_RNA) where: Base-Base interactions energy: -387.922 where: short stacking energy: -138.472 Base-Backbone interact. energy: 0.499 local terms energy: -123.356692 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -36.277 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: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -495.118870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.118870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.376859 (E_RNA) where: Base-Base interactions energy: -374.061 where: short stacking energy: -133.069 Base-Backbone interact. energy: -1.134 local terms energy: -121.182506 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -602.358944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.358944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.476744 (E_RNA) where: Base-Base interactions energy: -445.878 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.242 local terms energy: -156.357150 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.400 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: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -556.647738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.042317 (E_RNA) where: Base-Base interactions energy: -397.715 where: short stacking energy: -141.490 Base-Backbone interact. energy: -1.080 local terms energy: -158.247927 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -40.399 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: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -596.979786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.979786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.097834 (E_RNA) where: Base-Base interactions energy: -433.559 where: short stacking energy: -167.811 Base-Backbone interact. energy: -0.042 local terms energy: -164.602068 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -52.591 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -570.831048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.831048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.212440 (E_RNA) where: Base-Base interactions energy: -418.556 where: short stacking energy: -152.685 Base-Backbone interact. energy: 0.730 local terms energy: -153.386858 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -41.374 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: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -535.345263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.345263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195698 (E_RNA) where: Base-Base interactions energy: -407.250 where: short stacking energy: -148.493 Base-Backbone interact. energy: -0.522 local terms energy: -128.423592 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -41.956 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: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -534.588112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.588112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.504207 (E_RNA) where: Base-Base interactions energy: -397.286 where: short stacking energy: -141.365 Base-Backbone interact. energy: 0.296 local terms energy: -139.514507 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -39.671 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: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -531.251372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.251372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.832824 (E_RNA) where: Base-Base interactions energy: -394.501 where: short stacking energy: -140.576 Base-Backbone interact. energy: 1.549 local terms energy: -139.880318 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -40.024 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: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -487.146958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.146958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.047591 (E_RNA) where: Base-Base interactions energy: -365.868 where: short stacking energy: -134.059 Base-Backbone interact. energy: -0.545 local terms energy: -121.634468 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -35.374 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -476.332338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.332338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.861974 (E_RNA) where: Base-Base interactions energy: -349.849 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.869 local terms energy: -129.143649 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 3.530 (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: 443 Temperature: 1.350000 Total energy: -508.654239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.654239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.889050 (E_RNA) where: Base-Base interactions energy: -384.599 where: short stacking energy: -132.433 Base-Backbone interact. energy: -0.367 local terms energy: -124.923037 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -610.355094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.355094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.963831 (E_RNA) where: Base-Base interactions energy: -449.526 where: short stacking energy: -174.373 Base-Backbone interact. energy: -0.238 local terms energy: -161.199353 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.362 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: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -572.282683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.282683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.373688 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -153.179 Base-Backbone interact. energy: 1.929 local terms energy: -160.044163 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -42.126 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: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -598.299894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.299894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.629840 (E_RNA) where: Base-Base interactions energy: -439.894 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.000 local terms energy: -158.962600 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -568.831033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.831033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.085460 (E_RNA) where: Base-Base interactions energy: -424.618 where: short stacking energy: -156.818 Base-Backbone interact. energy: 0.017 local terms energy: -144.484396 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -39.855 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: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -551.901164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.901164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.615293 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -150.184 Base-Backbone interact. energy: 2.429 local terms energy: -152.203114 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -38.669 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: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -531.396512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.396512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.287703 (E_RNA) where: Base-Base interactions energy: -397.907 where: short stacking energy: -148.286 Base-Backbone interact. energy: 1.467 local terms energy: -135.847355 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -36.789 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: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -537.515178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.515178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.372222 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -143.091 Base-Backbone interact. energy: -0.531 local terms energy: -144.860206 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -499.628556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.628556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.592101 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.957 local terms energy: -120.828878 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -36.675 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: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -511.187472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.187472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.481200 (E_RNA) where: Base-Base interactions energy: -386.165 where: short stacking energy: -139.498 Base-Backbone interact. energy: -0.670 local terms energy: -129.646925 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -484.087592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.087592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.681573 (E_RNA) where: Base-Base interactions energy: -369.057 where: short stacking energy: -133.543 Base-Backbone interact. energy: 1.822 local terms energy: -120.445819 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 3.594 (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: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -609.256380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.256380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.714266 (E_RNA) where: Base-Base interactions energy: -442.736 where: short stacking energy: -172.516 Base-Backbone interact. energy: -0.000 local terms energy: -166.977983 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -50.096 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: 2, replica: 3 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -572.243609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.243609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706270 (E_RNA) where: Base-Base interactions energy: -421.286 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.656 local terms energy: -150.764254 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -40.534 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -589.717637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.717637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.919740 (E_RNA) where: Base-Base interactions energy: -435.616 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.454 local terms energy: -154.153195 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -560.080847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.080847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.030533 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -156.912 Base-Backbone interact. energy: 0.391 local terms energy: -136.946762 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -537.303282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.303282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.014687 (E_RNA) where: Base-Base interactions energy: -394.018 where: short stacking energy: -151.924 Base-Backbone interact. energy: 2.506 local terms energy: -146.502443 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -43.793 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: 445 Temperature: 1.150000 Total energy: -532.993435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.993435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.369408 (E_RNA) where: Base-Base interactions energy: -394.609 where: short stacking energy: -145.952 Base-Backbone interact. energy: 1.268 local terms energy: -141.028173 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -38.657 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: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -537.021443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.021443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.013566 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -149.507 Base-Backbone interact. energy: 1.184 local terms energy: -137.588627 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -42.056 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: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -532.359218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.359218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.822477 (E_RNA) where: Base-Base interactions energy: -402.443 where: short stacking energy: -142.700 Base-Backbone interact. energy: 0.188 local terms energy: -130.567480 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -37.046 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: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -479.969817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.969817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.247789 (E_RNA) where: Base-Base interactions energy: -361.417 where: short stacking energy: -135.382 Base-Backbone interact. energy: 0.394 local terms energy: -120.224656 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -34.424 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: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -469.671539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.671539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.984904 (E_RNA) where: Base-Base interactions energy: -352.570 where: short stacking energy: -130.779 Base-Backbone interact. energy: 1.381 local terms energy: -121.795866 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -609.264353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.264353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.369590 (E_RNA) where: Base-Base interactions energy: -440.594 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.001 local terms energy: -168.774543 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -51.523 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: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -566.639025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.639025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553432 (E_RNA) where: Base-Base interactions energy: -420.181 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.657 local terms energy: -146.715732 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -41.188 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: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -590.949921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.949921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.315403 (E_RNA) where: Base-Base interactions energy: -430.488 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.000 local terms energy: -160.827081 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -50.953 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: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -560.963580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.963580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.382794 (E_RNA) where: Base-Base interactions energy: -419.392 where: short stacking energy: -154.317 Base-Backbone interact. energy: -1.201 local terms energy: -141.789720 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -40.988 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: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -557.025449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.025449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.755328 (E_RNA) where: Base-Base interactions energy: -411.726 where: short stacking energy: -155.576 Base-Backbone interact. energy: -1.416 local terms energy: -144.613528 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -42.134 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: 2 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -536.419847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.419847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.276447 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -142.620 Base-Backbone interact. energy: 0.255 local terms energy: -143.823082 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -41.212 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: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -531.120801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.120801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.116827 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -145.271 Base-Backbone interact. energy: -1.188 local terms energy: -137.064323 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -39.417 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -524.334420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.334420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.761539 (E_RNA) where: Base-Base interactions energy: -385.452 where: short stacking energy: -133.695 Base-Backbone interact. energy: -0.132 local terms energy: -139.177752 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -37.979 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: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -484.617603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.617603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.375773 (E_RNA) where: Base-Base interactions energy: -368.629 where: short stacking energy: -134.744 Base-Backbone interact. energy: -0.320 local terms energy: -117.959471 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -22.035 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -473.487087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.487087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.102338 (E_RNA) where: Base-Base interactions energy: -361.825 where: short stacking energy: -125.259 Base-Backbone interact. energy: -0.228 local terms energy: -117.048791 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 5.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -610.889310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.889310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.008835 (E_RNA) where: Base-Base interactions energy: -438.850 where: short stacking energy: -162.352 Base-Backbone interact. energy: -0.042 local terms energy: -172.117490 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -27.090 tors. eta vs tors. theta energy: -49.394 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: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -583.680204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.680204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.999874 (E_RNA) where: Base-Base interactions energy: -429.713 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.002 local terms energy: -155.494969 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -566.972231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.972231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.521380 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -157.144 Base-Backbone interact. energy: 0.096 local terms energy: -140.900678 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -39.908 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: 5 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -565.016380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.016380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.152591 (E_RNA) where: Base-Base interactions energy: -414.942 where: short stacking energy: -154.650 Base-Backbone interact. energy: -2.425 local terms energy: -147.785741 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -548.360773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.360773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.743377 (E_RNA) where: Base-Base interactions energy: -401.739 where: short stacking energy: -147.798 Base-Backbone interact. energy: -1.909 local terms energy: -145.094887 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -537.581675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.581675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.269716 (E_RNA) where: Base-Base interactions energy: -406.014 where: short stacking energy: -149.363 Base-Backbone interact. energy: 0.476 local terms energy: -132.732316 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -547.503554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.503554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.500910 (E_RNA) where: Base-Base interactions energy: -411.220 where: short stacking energy: -151.785 Base-Backbone interact. energy: 3.672 local terms energy: -141.952896 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -531.231332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.231332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.695017 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -138.554 Base-Backbone interact. energy: 0.273 local terms energy: -128.946637 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -35.932 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -493.745458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.745458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.530078 (E_RNA) where: Base-Base interactions energy: -368.910 where: short stacking energy: -140.439 Base-Backbone interact. energy: -0.777 local terms energy: -132.843059 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 8.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -465.849003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.849003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.050781 (E_RNA) where: Base-Base interactions energy: -357.221 where: short stacking energy: -128.352 Base-Backbone interact. energy: -0.499 local terms energy: -115.330746 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -602.425425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.425425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.546169 (E_RNA) where: Base-Base interactions energy: -436.934 where: short stacking energy: -166.474 Base-Backbone interact. energy: -0.001 local terms energy: -166.799005 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -604.497022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.497022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.574542 (E_RNA) where: Base-Base interactions energy: -443.352 where: short stacking energy: -170.086 Base-Backbone interact. energy: -0.000 local terms energy: -161.221984 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -573.551276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.551276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.916732 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.262 local terms energy: -147.432026 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -40.130 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: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -553.626236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.626236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.134481 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.289 local terms energy: -144.831740 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -40.523 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: 5, replica: 10 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -548.700694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.700694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.976235 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.344 local terms energy: -141.541411 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -539.642449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.642449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.442371 (E_RNA) where: Base-Base interactions energy: -413.710 where: short stacking energy: -147.871 Base-Backbone interact. energy: 3.795 local terms energy: -132.933820 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -513.781075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.781075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.257871 (E_RNA) where: Base-Base interactions energy: -387.332 where: short stacking energy: -140.477 Base-Backbone interact. energy: -0.649 local terms energy: -129.407092 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -41.014 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -517.747437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.747437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.716988 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -140.109 Base-Backbone interact. energy: 1.581 local terms energy: -134.182252 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -501.831930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.831930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.241180 (E_RNA) where: Base-Base interactions energy: -375.596 where: short stacking energy: -140.492 Base-Backbone interact. energy: 0.056 local terms energy: -128.701359 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -497.818788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.818788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.122600 (E_RNA) where: Base-Base interactions energy: -368.874 where: short stacking energy: -136.861 Base-Backbone interact. energy: -0.331 local terms energy: -129.917590 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -609.034172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.034172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.241556 (E_RNA) where: Base-Base interactions energy: -443.298 where: short stacking energy: -167.683 Base-Backbone interact. energy: -0.043 local terms energy: -166.439377 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -600.193070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.193070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.392031 (E_RNA) where: Base-Base interactions energy: -437.815 where: short stacking energy: -170.685 Base-Backbone interact. energy: -0.001 local terms energy: -162.575778 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -50.124 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: 449 Temperature: 1.000000 Total energy: -572.628954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.628954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.328229 (E_RNA) where: Base-Base interactions energy: -422.301 where: short stacking energy: -153.342 Base-Backbone interact. energy: 0.589 local terms energy: -151.616576 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -41.029 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -554.158762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.158762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.723154 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -150.978 Base-Backbone interact. energy: -1.657 local terms energy: -135.410098 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -42.341 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: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -555.451992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.451992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.980436 (E_RNA) where: Base-Base interactions energy: -414.341 where: short stacking energy: -154.289 Base-Backbone interact. energy: 0.605 local terms energy: -142.244350 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -41.533 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: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -544.412058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.412058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.509030 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -149.710 Base-Backbone interact. energy: -3.229 local terms energy: -143.025750 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -510.762774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.762774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.300737 (E_RNA) where: Base-Base interactions energy: -388.603 where: short stacking energy: -138.515 Base-Backbone interact. energy: -0.630 local terms energy: -123.271871 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -499.979797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.979797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.941035 (E_RNA) where: Base-Base interactions energy: -371.848 where: short stacking energy: -138.968 Base-Backbone interact. energy: -1.839 local terms energy: -130.254174 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 3.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -516.432458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.432458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.193603 (E_RNA) where: Base-Base interactions energy: -379.874 where: short stacking energy: -138.272 Base-Backbone interact. energy: -1.270 local terms energy: -136.050031 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -39.296 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: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -500.730968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.730968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.645840 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -136.484 Base-Backbone interact. energy: 0.261 local terms energy: -126.698519 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -40.185 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -605.600252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.600252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.824748 (E_RNA) where: Base-Base interactions energy: -444.904 where: short stacking energy: -167.106 Base-Backbone interact. energy: -0.001 local terms energy: -162.110220 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -602.160540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.160540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.299037 (E_RNA) where: Base-Base interactions energy: -437.199 where: short stacking energy: -167.414 Base-Backbone interact. energy: -0.043 local terms energy: -165.057850 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -571.302048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.302048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.799798 (E_RNA) where: Base-Base interactions energy: -420.014 where: short stacking energy: -151.189 Base-Backbone interact. energy: 1.775 local terms energy: -153.560992 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -43.563 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -551.620915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.620915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272536 (E_RNA) where: Base-Base interactions energy: -416.524 where: short stacking energy: -154.111 Base-Backbone interact. energy: 2.423 local terms energy: -139.171619 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. 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: -553.467996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.467996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.622945 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.271 local terms energy: -148.046558 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -530.690026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.690026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222077 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -143.403 Base-Backbone interact. energy: -1.174 local terms energy: -130.772509 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -504.784093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.784093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.511778 (E_RNA) where: Base-Base interactions energy: -372.813 where: short stacking energy: -136.858 Base-Backbone interact. energy: 6.147 local terms energy: -140.846342 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 2.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -515.982195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.945626 (E_RNA) where: Base-Base interactions energy: -384.610 where: short stacking energy: -147.260 Base-Backbone interact. energy: -1.534 local terms energy: -131.121199 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -501.788615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.788615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.599055 (E_RNA) where: Base-Base interactions energy: -373.930 where: short stacking energy: -130.776 Base-Backbone interact. energy: -0.595 local terms energy: -130.073765 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -509.588454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.588454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.751714 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -139.447 Base-Backbone interact. energy: -0.753 local terms energy: -133.752829 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -598.399422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.432648 (E_RNA) where: Base-Base interactions energy: -430.876 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.290 local terms energy: -167.267306 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -48.601 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -611.801252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.801252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.124216 (E_RNA) where: Base-Base interactions energy: -437.801 where: short stacking energy: -171.341 Base-Backbone interact. energy: -0.001 local terms energy: -174.322724 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -33.957 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -52.657 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -567.290096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636649 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -154.235 Base-Backbone interact. energy: 0.124 local terms energy: -151.603948 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -545.596865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.596865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971466 (E_RNA) where: Base-Base interactions energy: -403.838 where: short stacking energy: -145.424 Base-Backbone interact. energy: -1.857 local terms energy: -141.277077 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -553.463541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.463541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.968219 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -155.913 Base-Backbone interact. energy: 0.345 local terms energy: -135.402047 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -42.317 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -532.638750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.638750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.149923 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -141.721 Base-Backbone interact. energy: -1.753 local terms energy: -130.933567 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -38.284 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -518.169572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.169572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.801102 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -144.388 Base-Backbone interact. energy: 0.922 local terms energy: -132.065536 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -512.375348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.375348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.951928 (E_RNA) where: Base-Base interactions energy: -395.341 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.423 local terms energy: -117.187713 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -36.851 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: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -510.674621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.674621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.048525 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -140.384 Base-Backbone interact. energy: 0.412 local terms energy: -134.199495 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -37.264 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: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -495.303915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.303915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511321 (E_RNA) where: Base-Base interactions energy: -375.521 where: short stacking energy: -135.961 Base-Backbone interact. energy: 0.477 local terms energy: -121.467039 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -38.108 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: 1, replica: 9 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -618.519228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.519228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.896661 (E_RNA) where: Base-Base interactions energy: -442.372 where: short stacking energy: -171.153 Base-Backbone interact. energy: -0.000 local terms energy: -176.524739 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -596.468469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.468469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.912624 (E_RNA) where: Base-Base interactions energy: -432.021 where: short stacking energy: -164.416 Base-Backbone interact. energy: -0.000 local terms energy: -164.891055 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -48.422 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -556.466243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.466243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565659 (E_RNA) where: Base-Base interactions energy: -406.950 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.058 local terms energy: -150.557064 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -42.172 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: 5 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -564.264922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.264922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.732239 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -148.250 Base-Backbone interact. energy: 0.593 local terms energy: -150.384310 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -37.821 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -537.530546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.530546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.874429 (E_RNA) where: Base-Base interactions energy: -402.235 where: short stacking energy: -140.213 Base-Backbone interact. energy: 0.500 local terms energy: -136.139220 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -551.746209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.746209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.638237 (E_RNA) where: Base-Base interactions energy: -413.119 where: short stacking energy: -149.781 Base-Backbone interact. energy: -1.775 local terms energy: -137.743390 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -534.055335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.055335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.446731 (E_RNA) where: Base-Base interactions energy: -395.886 where: short stacking energy: -146.965 Base-Backbone interact. energy: 2.982 local terms energy: -143.274953 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -525.802157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.802157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.657141 (E_RNA) where: Base-Base interactions energy: -398.954 where: short stacking energy: -143.141 Base-Backbone interact. energy: -0.853 local terms energy: -126.850185 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -504.288298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.288298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.687628 (E_RNA) where: Base-Base interactions energy: -388.175 where: short stacking energy: -138.425 Base-Backbone interact. energy: -0.857 local terms energy: -117.655980 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -34.680 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: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -474.782593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.782593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.373268 (E_RNA) where: Base-Base interactions energy: -343.928 where: short stacking energy: -129.978 Base-Backbone interact. energy: -0.381 local terms energy: -134.064608 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -609.019085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.019085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.094712 (E_RNA) where: Base-Base interactions energy: -439.802 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.000 local terms energy: -169.292244 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -600.737657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.737657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.085694 (E_RNA) where: Base-Base interactions energy: -438.857 where: short stacking energy: -168.207 Base-Backbone interact. energy: -0.001 local terms energy: -163.382614 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -563.527944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.527944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.957182 (E_RNA) where: Base-Base interactions energy: -417.257 where: short stacking energy: -152.879 Base-Backbone interact. energy: 2.472 local terms energy: -149.172456 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -43.011 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: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -555.497537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.497537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.386460 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.169 local terms energy: -147.724829 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -548.730238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.730238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.282400 (E_RNA) where: Base-Base interactions energy: -409.648 where: short stacking energy: -151.684 Base-Backbone interact. energy: -1.369 local terms energy: -139.264854 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -43.149 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: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -536.640352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.640352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132400 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -142.099 Base-Backbone interact. energy: -0.591 local terms energy: -139.335237 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -534.923406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.923406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.298585 (E_RNA) where: Base-Base interactions energy: -395.394 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.697 local terms energy: -139.208089 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -505.591236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.591236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.428667 (E_RNA) where: Base-Base interactions energy: -369.526 where: short stacking energy: -135.992 Base-Backbone interact. energy: -1.197 local terms energy: -137.705673 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -503.138749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.138749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.369205 (E_RNA) where: Base-Base interactions energy: -372.269 where: short stacking energy: -125.425 Base-Backbone interact. energy: -0.161 local terms energy: -134.939858 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -39.796 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -470.278940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.278940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.721751 (E_RNA) where: Base-Base interactions energy: -352.880 where: short stacking energy: -128.969 Base-Backbone interact. energy: -0.400 local terms energy: -117.442558 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -33.359 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: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -609.700192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.700192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.957990 (E_RNA) where: Base-Base interactions energy: -444.724 where: short stacking energy: -165.513 Base-Backbone interact. energy: -0.000 local terms energy: -165.233709 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -50.985 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: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -592.482404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.482404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.938429 (E_RNA) where: Base-Base interactions energy: -438.112 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.247 local terms energy: -154.578716 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -50.334 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: 5 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -566.792551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.792551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.990433 (E_RNA) where: Base-Base interactions energy: -419.360 where: short stacking energy: -149.744 Base-Backbone interact. energy: -0.731 local terms energy: -146.899421 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -564.833110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.833110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.162862 (E_RNA) where: Base-Base interactions energy: -411.826 where: short stacking energy: -144.703 Base-Backbone interact. energy: -0.077 local terms energy: -153.260462 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -27.766 tors. eta vs tors. theta energy: -41.247 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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -547.796517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.796517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.855269 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -144.954 Base-Backbone interact. energy: 0.723 local terms energy: -142.536006 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -514.382847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.382847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.537824 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -139.552 Base-Backbone interact. energy: -0.165 local terms energy: -130.596565 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -531.900793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.900793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.702742 (E_RNA) where: Base-Base interactions energy: -392.382 where: short stacking energy: -140.734 Base-Backbone interact. energy: 1.732 local terms energy: -142.651601 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -516.185758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.185758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.687471 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -144.004 Base-Backbone interact. energy: 2.733 local terms energy: -132.380747 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -479.982386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.982386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.466291 (E_RNA) where: Base-Base interactions energy: -362.965 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.341 local terms energy: -120.159713 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -490.994827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.994827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.859097 (E_RNA) where: Base-Base interactions energy: -360.001 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.578 local terms energy: -131.280754 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -39.444 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: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -598.549299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.549299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.920277 (E_RNA) where: Base-Base interactions energy: -441.438 where: short stacking energy: -165.195 Base-Backbone interact. energy: -0.021 local terms energy: -157.460760 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -579.424681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.424681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709267 (E_RNA) where: Base-Base interactions energy: -424.894 where: short stacking energy: -151.503 Base-Backbone interact. energy: -2.055 local terms energy: -152.759906 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -42.246 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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -594.024360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.101429 (E_RNA) where: Base-Base interactions energy: -435.596 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.001 local terms energy: -158.504378 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -556.967277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.967277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.676848 (E_RNA) where: Base-Base interactions energy: -418.615 where: short stacking energy: -154.287 Base-Backbone interact. energy: -1.244 local terms energy: -137.817929 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -41.396 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: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -548.420290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.420290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.582918 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -149.891 Base-Backbone interact. energy: 2.340 local terms energy: -136.353269 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -40.478 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: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -535.958106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.958106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.440734 (E_RNA) where: Base-Base interactions energy: -400.077 where: short stacking energy: -150.416 Base-Backbone interact. energy: -0.957 local terms energy: -141.014439 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -41.781 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -531.674169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.674169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.257706 (E_RNA) where: Base-Base interactions energy: -402.869 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.876 local terms energy: -128.512543 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -518.158683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.158683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.396667 (E_RNA) where: Base-Base interactions energy: -377.016 where: short stacking energy: -144.757 Base-Backbone interact. energy: -0.061 local terms energy: -142.319541 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -40.553 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: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -504.455086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.455086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.323588 (E_RNA) where: Base-Base interactions energy: -371.203 where: short stacking energy: -136.175 Base-Backbone interact. energy: 0.661 local terms energy: -134.781409 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -37.641 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: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -505.365498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.365498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808619 (E_RNA) where: Base-Base interactions energy: -375.088 where: short stacking energy: -137.384 Base-Backbone interact. energy: -0.127 local terms energy: -132.593868 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -41.370 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: 1, replica: 5 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -588.036712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.036712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.456744 (E_RNA) where: Base-Base interactions energy: -427.167 where: short stacking energy: -155.254 Base-Backbone interact. energy: 2.400 local terms energy: -163.689485 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -598.455400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.804589 (E_RNA) where: Base-Base interactions energy: -442.532 where: short stacking energy: -165.921 Base-Backbone interact. energy: -0.000 local terms energy: -156.272041 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -587.145338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.145338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.295489 (E_RNA) where: Base-Base interactions energy: -434.981 where: short stacking energy: -163.623 Base-Backbone interact. energy: -0.001 local terms energy: -152.314034 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -555.420207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.420207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.187931 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -148.225 Base-Backbone interact. energy: -1.413 local terms energy: -146.631270 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -540.368532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.368532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.865752 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -148.944 Base-Backbone interact. energy: 3.762 local terms energy: -146.815118 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.064 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -542.681884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.681884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.665901 (E_RNA) where: Base-Base interactions energy: -398.136 where: short stacking energy: -140.337 Base-Backbone interact. energy: -0.639 local terms energy: -144.890006 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -43.455 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -557.252587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.252587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.734672 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -148.798 Base-Backbone interact. energy: -1.012 local terms energy: -153.598069 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -41.664 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: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -507.872611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.872611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.428867 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -143.232 Base-Backbone interact. energy: 0.886 local terms energy: -124.887006 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -502.517203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.517203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.184617 (E_RNA) where: Base-Base interactions energy: -366.755 where: short stacking energy: -137.594 Base-Backbone interact. energy: 2.072 local terms energy: -139.501374 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -38.011 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: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -484.862263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.862263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.893353 (E_RNA) where: Base-Base interactions energy: -352.235 where: short stacking energy: -131.795 Base-Backbone interact. energy: -0.731 local terms energy: -134.927469 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 3.031 (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: 5 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -589.721895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.721895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.200820 (E_RNA) where: Base-Base interactions energy: -430.183 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.860 local terms energy: -159.157702 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -601.663170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.663170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.900727 (E_RNA) where: Base-Base interactions energy: -436.727 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.001 local terms energy: -165.172767 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -34.501 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -592.801011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.801011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.151420 (E_RNA) where: Base-Base interactions energy: -435.041 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.003 local terms energy: -158.107314 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -49.937 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -556.028297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.028297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.440076 (E_RNA) where: Base-Base interactions energy: -413.152 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.152 local terms energy: -144.253869 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -41.166 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -548.863443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.863443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.176855 (E_RNA) where: Base-Base interactions energy: -399.711 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.775 local terms energy: -150.802801 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -528.178932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.178932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.415935 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -137.320 Base-Backbone interact. energy: -1.379 local terms energy: -137.240648 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 3.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -528.240226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.240226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.910736 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -146.690 Base-Backbone interact. energy: -0.128 local terms energy: -130.120534 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -41.378 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -517.412492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.412492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.798988 (E_RNA) where: Base-Base interactions energy: -387.136 where: short stacking energy: -132.471 Base-Backbone interact. energy: 1.315 local terms energy: -131.978126 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -502.340631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.340631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.130810 (E_RNA) where: Base-Base interactions energy: -374.238 where: short stacking energy: -137.839 Base-Backbone interact. energy: -2.286 local terms energy: -131.184036 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -461.302268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.302268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.396172 (E_RNA) where: Base-Base interactions energy: -347.839 where: short stacking energy: -129.961 Base-Backbone interact. energy: -0.286 local terms energy: -118.270457 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -585.490067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.490067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.316754 (E_RNA) where: Base-Base interactions energy: -430.762 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.585 local terms energy: -154.968811 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -42.095 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -602.640676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.640676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.710316 (E_RNA) where: Base-Base interactions energy: -440.130 where: short stacking energy: -169.151 Base-Backbone interact. energy: -0.239 local terms energy: -162.341287 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -595.828209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.828209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.308479 (E_RNA) where: Base-Base interactions energy: -433.393 where: short stacking energy: -165.369 Base-Backbone interact. energy: -0.022 local terms energy: -162.893223 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -558.485779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.485779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.780838 (E_RNA) where: Base-Base interactions energy: -412.390 where: short stacking energy: -146.026 Base-Backbone interact. energy: 0.993 local terms energy: -148.293284 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -545.711376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.711376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.190752 (E_RNA) where: Base-Base interactions energy: -402.055 where: short stacking energy: -152.029 Base-Backbone interact. energy: -1.056 local terms energy: -144.272812 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -526.975556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.975556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.644938 (E_RNA) where: Base-Base interactions energy: -392.989 where: short stacking energy: -143.191 Base-Backbone interact. energy: -0.143 local terms energy: -135.513003 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -530.032281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.032281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.909685 (E_RNA) where: Base-Base interactions energy: -397.303 where: short stacking energy: -147.829 Base-Backbone interact. energy: 3.026 local terms energy: -138.632614 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 2.877 (S_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: 458 Temperature: 1.250000 Total energy: -518.692529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.692529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.173408 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -138.697 Base-Backbone interact. energy: 2.359 local terms energy: -141.735575 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -490.916930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.916930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.140723 (E_RNA) where: Base-Base interactions energy: -361.407 where: short stacking energy: -133.356 Base-Backbone interact. energy: 6.320 local terms energy: -139.642211 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -493.701570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.701570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.717644 (E_RNA) where: Base-Base interactions energy: -360.903 where: short stacking energy: -133.585 Base-Backbone interact. energy: -0.699 local terms energy: -136.115225 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -38.287 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -586.278774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.278774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.040281 (E_RNA) where: Base-Base interactions energy: -426.794 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.197 local terms energy: -160.049622 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -42.888 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -599.478960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.478960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.525086 (E_RNA) where: Base-Base interactions energy: -436.736 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.239 local terms energy: -162.549854 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -595.060853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.060853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.405267 (E_RNA) where: Base-Base interactions energy: -433.261 where: short stacking energy: -165.200 Base-Backbone interact. energy: -0.023 local terms energy: -162.120793 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -560.120906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.120906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.390002 (E_RNA) where: Base-Base interactions energy: -410.700 where: short stacking energy: -142.507 Base-Backbone interact. energy: -0.856 local terms energy: -149.898891 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -546.572904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.572904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.019535 (E_RNA) where: Base-Base interactions energy: -408.208 where: short stacking energy: -155.928 Base-Backbone interact. energy: 3.286 local terms energy: -142.098024 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -538.608337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.608337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.950674 (E_RNA) where: Base-Base interactions energy: -397.276 where: short stacking energy: -147.144 Base-Backbone interact. energy: 1.870 local terms energy: -144.544096 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -38.527 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: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -534.940662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.940662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.636295 (E_RNA) where: Base-Base interactions energy: -393.372 where: short stacking energy: -140.683 Base-Backbone interact. energy: 1.089 local terms energy: -146.353251 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -36.324 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 3.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -500.223654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.223654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.033066 (E_RNA) where: Base-Base interactions energy: -386.560 where: short stacking energy: -144.972 Base-Backbone interact. energy: 3.304 local terms energy: -118.161781 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -36.912 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -506.089585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.089585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.741964 (E_RNA) where: Base-Base interactions energy: -380.753 where: short stacking energy: -144.521 Base-Backbone interact. energy: -0.268 local terms energy: -129.720808 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -521.901571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.901571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.188160 (E_RNA) where: Base-Base interactions energy: -391.613 where: short stacking energy: -146.347 Base-Backbone interact. energy: 1.418 local terms energy: -134.992618 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -606.856819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.856819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.000164 (E_RNA) where: Base-Base interactions energy: -439.963 where: short stacking energy: -171.170 Base-Backbone interact. energy: -0.002 local terms energy: -167.950678 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -31.756 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -52.115 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -587.006407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.006407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.595937 (E_RNA) where: Base-Base interactions energy: -431.435 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.708 local terms energy: -155.452809 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -34.356 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -42.138 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: 460 Temperature: 1.000000 Total energy: -578.347856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.347856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.645269 (E_RNA) where: Base-Base interactions energy: -424.453 where: short stacking energy: -152.584 Base-Backbone interact. energy: -0.806 local terms energy: -153.870551 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -40.780 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -584.938518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.938518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.488840 (E_RNA) where: Base-Base interactions energy: -424.428 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.001 local terms energy: -161.059377 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -47.415 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: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -543.020414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.020414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.300387 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -152.218 Base-Backbone interact. energy: -1.349 local terms energy: -142.191999 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 3.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -548.905699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.905699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.306023 (E_RNA) where: Base-Base interactions energy: -413.509 where: short stacking energy: -152.202 Base-Backbone interact. energy: 1.467 local terms energy: -137.263585 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -505.805988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.805988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.468945 (E_RNA) where: Base-Base interactions energy: -375.757 where: short stacking energy: -130.178 Base-Backbone interact. energy: -0.503 local terms energy: -131.238303 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -514.376564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.376564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.763932 (E_RNA) where: Base-Base interactions energy: -387.209 where: short stacking energy: -143.115 Base-Backbone interact. energy: 0.597 local terms energy: -132.151472 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 4.387 (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: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -512.298278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.298278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.915874 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.500 local terms energy: -135.270459 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -37.998 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: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -478.168287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.168287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.665512 (E_RNA) where: Base-Base interactions energy: -359.301 where: short stacking energy: -130.945 Base-Backbone interact. energy: 0.796 local terms energy: -121.160365 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -33.327 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -603.642550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.642550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.966842 (E_RNA) where: Base-Base interactions energy: -438.413 where: short stacking energy: -172.632 Base-Backbone interact. energy: -0.001 local terms energy: -166.110369 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -28.948 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -571.229368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.229368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.537158 (E_RNA) where: Base-Base interactions energy: -421.682 where: short stacking energy: -152.239 Base-Backbone interact. energy: -0.391 local terms energy: -150.475093 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -41.830 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -558.791526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.791526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.500585 (E_RNA) where: Base-Base interactions energy: -404.317 where: short stacking energy: -153.443 Base-Backbone interact. energy: 0.289 local terms energy: -155.472450 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -595.303696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.303696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.328690 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.001 local terms energy: -158.582162 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -548.167630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.167630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.717353 (E_RNA) where: Base-Base interactions energy: -406.774 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.046 local terms energy: -141.897078 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -41.795 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: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -559.666021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.666021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.974786 (E_RNA) where: Base-Base interactions energy: -421.890 where: short stacking energy: -153.042 Base-Backbone interact. energy: 0.003 local terms energy: -138.087425 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -507.877226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.877226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.375983 (E_RNA) where: Base-Base interactions energy: -378.193 where: short stacking energy: -132.601 Base-Backbone interact. energy: -0.156 local terms energy: -134.539936 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -531.223635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.223635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.083653 (E_RNA) where: Base-Base interactions energy: -394.090 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.133 local terms energy: -137.860228 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -30.178 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -39.383 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: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -522.894519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.894519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.685301 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -142.586 Base-Backbone interact. energy: 0.888 local terms energy: -145.694884 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -486.778931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.778931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.166781 (E_RNA) where: Base-Base interactions energy: -366.668 where: short stacking energy: -129.958 Base-Backbone interact. energy: 2.397 local terms energy: -126.896219 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 4.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -611.780788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.780788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.955416 (E_RNA) where: Base-Base interactions energy: -443.100 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.041 local terms energy: -168.814249 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -578.830215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.830215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.975884 (E_RNA) where: Base-Base interactions energy: -424.353 where: short stacking energy: -150.885 Base-Backbone interact. energy: -0.104 local terms energy: -155.040406 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -598.375896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.375896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.494799 (E_RNA) where: Base-Base interactions energy: -442.390 where: short stacking energy: -166.702 Base-Backbone interact. energy: -0.000 local terms energy: -156.104299 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -48.997 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: 462 Temperature: 1.050000 Total energy: -556.001789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.001789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.490125 (E_RNA) where: Base-Base interactions energy: -407.499 where: short stacking energy: -144.165 Base-Backbone interact. energy: -0.338 local terms energy: -148.653753 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -38.864 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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -557.188773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.188773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.562389 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -148.309 Base-Backbone interact. energy: 1.717 local terms energy: -149.242296 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -43.496 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: 2 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -546.309796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.309796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.874629 (E_RNA) where: Base-Base interactions energy: -401.532 where: short stacking energy: -147.084 Base-Backbone interact. energy: -1.285 local terms energy: -148.056871 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -532.053193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.053193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.757799 (E_RNA) where: Base-Base interactions energy: -408.012 where: short stacking energy: -141.746 Base-Backbone interact. energy: 2.571 local terms energy: -129.613215 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -502.441959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.441959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.490069 (E_RNA) where: Base-Base interactions energy: -376.070 where: short stacking energy: -138.561 Base-Backbone interact. energy: -1.318 local terms energy: -126.101681 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -35.061 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: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -491.279646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.279646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.243255 (E_RNA) where: Base-Base interactions energy: -362.451 where: short stacking energy: -131.812 Base-Backbone interact. energy: 1.888 local terms energy: -132.679886 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -496.184522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.184522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.762137 (E_RNA) where: Base-Base interactions energy: -369.519 where: short stacking energy: -131.061 Base-Backbone interact. energy: 4.948 local terms energy: -134.191396 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -32.629 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: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -607.797291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.797291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.942205 (E_RNA) where: Base-Base interactions energy: -445.743 where: short stacking energy: -175.969 Base-Backbone interact. energy: -0.003 local terms energy: -162.196703 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -50.124 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.142212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.142212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.146034 (E_RNA) where: Base-Base interactions energy: -439.323 where: short stacking energy: -166.532 Base-Backbone interact. energy: -0.003 local terms energy: -161.820299 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.120 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.004 (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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -562.227239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.227239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.419084 (E_RNA) where: Base-Base interactions energy: -417.876 where: short stacking energy: -152.779 Base-Backbone interact. energy: 1.811 local terms energy: -146.876715 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -566.256643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.256643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989787 (E_RNA) where: Base-Base interactions energy: -417.098 where: short stacking energy: -154.493 Base-Backbone interact. energy: -1.257 local terms energy: -148.634741 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -35.366 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -40.011 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: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -542.842816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.842816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.322607 (E_RNA) where: Base-Base interactions energy: -406.760 where: short stacking energy: -144.458 Base-Backbone interact. energy: -0.067 local terms energy: -136.496134 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -42.291 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: 2 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -535.259855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.259855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.642092 (E_RNA) where: Base-Base interactions energy: -399.112 where: short stacking energy: -144.003 Base-Backbone interact. energy: 0.643 local terms energy: -139.172792 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -516.269110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.269110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.668198 (E_RNA) where: Base-Base interactions energy: -389.550 where: short stacking energy: -143.347 Base-Backbone interact. energy: 0.155 local terms energy: -127.272962 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -516.564632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.564632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.995682 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -144.536 Base-Backbone interact. energy: -0.850 local terms energy: -130.962675 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -486.038358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.038358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.060664 (E_RNA) where: Base-Base interactions energy: -361.454 where: short stacking energy: -134.039 Base-Backbone interact. energy: 0.906 local terms energy: -131.512728 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 6.022 (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: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -482.030350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.030350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.126200 (E_RNA) where: Base-Base interactions energy: -368.916 where: short stacking energy: -126.653 Base-Backbone interact. energy: -0.961 local terms energy: -113.248939 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -40.428 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -609.241878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.241878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.821371 (E_RNA) where: Base-Base interactions energy: -437.360 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.001 local terms energy: -172.460266 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.945 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: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -606.007369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.007369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.357412 (E_RNA) where: Base-Base interactions energy: -446.141 where: short stacking energy: -170.927 Base-Backbone interact. energy: -0.015 local terms energy: -160.202129 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -578.585773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.585773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.702806 (E_RNA) where: Base-Base interactions energy: -426.234 where: short stacking energy: -158.273 Base-Backbone interact. energy: -1.146 local terms energy: -151.323486 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -560.953160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.414810 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -149.955 Base-Backbone interact. energy: -0.839 local terms energy: -154.142166 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -40.130 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: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -548.208085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.208085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491877 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -149.524 Base-Backbone interact. energy: 0.070 local terms energy: -146.182864 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -39.859 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -541.038728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.038728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.615201 (E_RNA) where: Base-Base interactions energy: -395.967 where: short stacking energy: -144.518 Base-Backbone interact. energy: -1.480 local terms energy: -144.168259 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -43.039 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -527.375740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.375740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.882627 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -143.793 Base-Backbone interact. energy: -0.626 local terms energy: -142.147150 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -41.106 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: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -514.605253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.605253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.432661 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -141.735 Base-Backbone interact. energy: 0.024 local terms energy: -147.106017 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -39.710 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: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -499.939194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.939194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.372442 (E_RNA) where: Base-Base interactions energy: -371.322 where: short stacking energy: -136.600 Base-Backbone interact. energy: -0.237 local terms energy: -130.812763 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -494.117266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.117266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.580116 (E_RNA) where: Base-Base interactions energy: -379.210 where: short stacking energy: -141.542 Base-Backbone interact. energy: -1.054 local terms energy: -120.315930 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -604.140161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.140161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.397976 (E_RNA) where: Base-Base interactions energy: -438.321 where: short stacking energy: -167.062 Base-Backbone interact. energy: -0.041 local terms energy: -166.035486 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -50.847 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: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -602.665355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.665355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.873077 (E_RNA) where: Base-Base interactions energy: -435.851 where: short stacking energy: -164.852 Base-Backbone interact. energy: -0.022 local terms energy: -166.999840 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -52.316 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: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -570.202728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367334 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -150.747 Base-Backbone interact. energy: 0.452 local terms energy: -151.886938 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -550.607675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.607675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.308607 (E_RNA) where: Base-Base interactions energy: -404.758 where: short stacking energy: -151.380 Base-Backbone interact. energy: -0.420 local terms energy: -147.130652 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -42.343 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: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -531.236467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.236467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.015419 (E_RNA) where: Base-Base interactions energy: -389.756 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.961 local terms energy: -141.297609 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -42.099 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: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -535.690963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.690963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.614512 (E_RNA) where: Base-Base interactions energy: -398.854 where: short stacking energy: -145.570 Base-Backbone interact. energy: 3.047 local terms energy: -140.807849 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -543.485045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.485045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.740508 (E_RNA) where: Base-Base interactions energy: -399.821 where: short stacking energy: -145.976 Base-Backbone interact. energy: 0.254 local terms energy: -145.173659 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -42.448 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: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -485.922124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.922124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.329990 (E_RNA) where: Base-Base interactions energy: -373.777 where: short stacking energy: -131.563 Base-Backbone interact. energy: 0.091 local terms energy: -114.644204 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -508.230410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.230410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.763575 (E_RNA) where: Base-Base interactions energy: -383.978 where: short stacking energy: -134.522 Base-Backbone interact. energy: -1.022 local terms energy: -123.763736 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -37.475 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -498.346208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.346208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.796552 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -140.562 Base-Backbone interact. energy: 0.643 local terms energy: -137.709619 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -612.462366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.462366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.715584 (E_RNA) where: Base-Base interactions energy: -449.833 where: short stacking energy: -171.497 Base-Backbone interact. energy: -0.001 local terms energy: -162.881286 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -607.103967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.103967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.286240 (E_RNA) where: Base-Base interactions energy: -439.689 where: short stacking energy: -169.842 Base-Backbone interact. energy: -0.002 local terms energy: -167.595728 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -563.054211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.054211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.015408 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -148.385 Base-Backbone interact. energy: 0.300 local terms energy: -152.387844 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -39.161 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: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -561.410407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.410407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.222514 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -149.565 Base-Backbone interact. energy: 0.181 local terms energy: -147.006037 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -41.201 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -556.771965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.771965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.800907 (E_RNA) where: Base-Base interactions energy: -418.507 where: short stacking energy: -148.462 Base-Backbone interact. energy: 0.082 local terms energy: -142.814194 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -40.286 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -552.681355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.681355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.414998 (E_RNA) where: Base-Base interactions energy: -404.914 where: short stacking energy: -147.267 Base-Backbone interact. energy: -0.539 local terms energy: -147.962123 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -513.482904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.482904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.678203 (E_RNA) where: Base-Base interactions energy: -386.286 where: short stacking energy: -135.141 Base-Backbone interact. energy: -1.796 local terms energy: -126.596412 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -483.220971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.220971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.363994 (E_RNA) where: Base-Base interactions energy: -358.404 where: short stacking energy: -132.258 Base-Backbone interact. energy: 2.981 local terms energy: -128.941413 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -32.427 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: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -527.881190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.881190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.045551 (E_RNA) where: Base-Base interactions energy: -397.176 where: short stacking energy: -146.701 Base-Backbone interact. energy: 1.257 local terms energy: -133.126201 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -39.339 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: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -490.657980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.657980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.669003 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -135.507 Base-Backbone interact. energy: -0.655 local terms energy: -117.749334 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -606.910360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.910360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.988062 (E_RNA) where: Base-Base interactions energy: -442.455 where: short stacking energy: -169.372 Base-Backbone interact. energy: -0.013 local terms energy: -164.520874 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -52.055 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -603.920084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.920084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.172173 (E_RNA) where: Base-Base interactions energy: -439.805 where: short stacking energy: -169.231 Base-Backbone interact. energy: -0.001 local terms energy: -164.501393 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -561.719200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.719200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201743 (E_RNA) where: Base-Base interactions energy: -408.837 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.534 local terms energy: -154.830281 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 2.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -554.365924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.365924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.835478 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -153.993 Base-Backbone interact. energy: 0.841 local terms energy: -147.805837 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -566.699412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.699412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.606859 (E_RNA) where: Base-Base interactions energy: -428.859 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.264 local terms energy: -138.483519 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -42.529 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: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -552.992980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.992980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.677326 (E_RNA) where: Base-Base interactions energy: -403.618 where: short stacking energy: -146.022 Base-Backbone interact. energy: 0.698 local terms energy: -150.757735 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -41.848 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -524.693206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.693206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.304491 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.112 local terms energy: -129.983597 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -40.565 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: 8, replica: 10 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -535.923126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.923126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.664880 (E_RNA) where: Base-Base interactions energy: -402.303 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.503 local terms energy: -133.858294 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -491.349766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.349766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.985331 (E_RNA) where: Base-Base interactions energy: -362.015 where: short stacking energy: -130.470 Base-Backbone interact. energy: 1.083 local terms energy: -135.053156 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 4.636 (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: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -493.503360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.503360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.342309 (E_RNA) where: Base-Base interactions energy: -369.574 where: short stacking energy: -135.072 Base-Backbone interact. energy: -0.667 local terms energy: -125.101190 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -37.988 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: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -608.268140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.268140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.327338 (E_RNA) where: Base-Base interactions energy: -447.583 where: short stacking energy: -168.456 Base-Backbone interact. energy: -0.568 local terms energy: -160.176628 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -52.063 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -601.448295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.448295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.604818 (E_RNA) where: Base-Base interactions energy: -443.908 where: short stacking energy: -167.972 Base-Backbone interact. energy: -0.005 local terms energy: -157.691983 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -551.231735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.231735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.920525 (E_RNA) where: Base-Base interactions energy: -407.390 where: short stacking energy: -145.685 Base-Backbone interact. energy: -0.545 local terms energy: -145.280717 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -553.766518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.766518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.447684 (E_RNA) where: Base-Base interactions energy: -407.878 where: short stacking energy: -143.216 Base-Backbone interact. energy: -2.006 local terms energy: -144.563512 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -39.331 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: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -556.216152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.216152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.082195 (E_RNA) where: Base-Base interactions energy: -409.471 where: short stacking energy: -151.340 Base-Backbone interact. energy: 3.000 local terms energy: -151.611456 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -538.341141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.341141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886800 (E_RNA) where: Base-Base interactions energy: -401.546 where: short stacking energy: -150.549 Base-Backbone interact. energy: 0.267 local terms energy: -137.607604 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -532.141800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.141800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.398784 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -141.664 Base-Backbone interact. energy: 0.534 local terms energy: -135.724165 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -517.286221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.286221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.870573 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -143.857 Base-Backbone interact. energy: 2.673 local terms energy: -133.631141 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -515.923417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.923417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.715153 (E_RNA) where: Base-Base interactions energy: -395.718 where: short stacking energy: -147.846 Base-Backbone interact. energy: -0.151 local terms energy: -122.846369 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -468.276933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.276933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.128099 (E_RNA) where: Base-Base interactions energy: -356.720 where: short stacking energy: -127.012 Base-Backbone interact. energy: -0.091 local terms energy: -115.317102 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -614.316383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.316383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.503597 (E_RNA) where: Base-Base interactions energy: -446.006 where: short stacking energy: -168.906 Base-Backbone interact. energy: -0.003 local terms energy: -168.494465 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -599.841053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.841053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.960538 (E_RNA) where: Base-Base interactions energy: -439.273 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.001 local terms energy: -161.010838 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -562.832850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.004436 (E_RNA) where: Base-Base interactions energy: -418.322 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.198 local terms energy: -146.025858 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -555.952772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.952772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.231942 (E_RNA) where: Base-Base interactions energy: -417.706 where: short stacking energy: -150.280 Base-Backbone interact. energy: -2.126 local terms energy: -136.400319 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -545.929906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.929906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.940052 (E_RNA) where: Base-Base interactions energy: -401.969 where: short stacking energy: -141.056 Base-Backbone interact. energy: -0.038 local terms energy: -144.933327 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -39.328 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: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -550.486360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.486360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.393061 (E_RNA) where: Base-Base interactions energy: -406.792 where: short stacking energy: -149.727 Base-Backbone interact. energy: -0.279 local terms energy: -144.321854 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -41.355 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: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -534.114225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.114225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.265466 (E_RNA) where: Base-Base interactions energy: -400.489 where: short stacking energy: -143.984 Base-Backbone interact. energy: -0.931 local terms energy: -133.845828 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -41.503 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: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -516.595588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.595588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.558216 (E_RNA) where: Base-Base interactions energy: -390.007 where: short stacking energy: -139.707 Base-Backbone interact. energy: 0.141 local terms energy: -128.692038 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -38.381 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: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -509.415996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.415996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.720579 (E_RNA) where: Base-Base interactions energy: -387.945 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.715 local terms energy: -123.746218 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -459.877235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.877235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.179667 (E_RNA) where: Base-Base interactions energy: -354.228 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.006 local terms energy: -109.945621 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 4.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -607.113277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.113277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.426012 (E_RNA) where: Base-Base interactions energy: -445.106 where: short stacking energy: -171.278 Base-Backbone interact. energy: -0.083 local terms energy: -162.237514 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -591.298076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.298076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.579004 (E_RNA) where: Base-Base interactions energy: -427.135 where: short stacking energy: -162.340 Base-Backbone interact. energy: -0.001 local terms energy: -165.229964 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -36.604 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -571.838616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.838616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.384226 (E_RNA) where: Base-Base interactions energy: -420.108 where: short stacking energy: -153.639 Base-Backbone interact. energy: -1.743 local terms energy: -150.532876 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -38.203 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -560.455647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.455647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.285048 (E_RNA) where: Base-Base interactions energy: -412.031 where: short stacking energy: -151.756 Base-Backbone interact. energy: 0.129 local terms energy: -149.382667 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -40.627 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: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -550.999224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.999224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.666001 (E_RNA) where: Base-Base interactions energy: -397.475 where: short stacking energy: -144.917 Base-Backbone interact. energy: 0.062 local terms energy: -154.253224 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -41.551 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -530.078787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.078787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.419020 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -141.323 Base-Backbone interact. energy: -0.992 local terms energy: -140.799057 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -526.790283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.790283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.737531 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -145.915 Base-Backbone interact. energy: 2.944 local terms energy: -136.160840 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -40.050 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: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -512.718734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.718734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.743972 (E_RNA) where: Base-Base interactions energy: -391.542 where: short stacking energy: -143.563 Base-Backbone interact. energy: 0.564 local terms energy: -122.765714 where: bonds (distance) C4'-P energy: -9.744 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -515.305935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.305935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.771768 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -143.808 Base-Backbone interact. energy: 0.077 local terms energy: -130.825498 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -37.233 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: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -494.137052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.137052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.145453 (E_RNA) where: Base-Base interactions energy: -377.079 where: short stacking energy: -139.571 Base-Backbone interact. energy: 2.848 local terms energy: -122.913740 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -37.568 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: 1, replica: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -610.442930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.442930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.717669 (E_RNA) where: Base-Base interactions energy: -442.526 where: short stacking energy: -167.615 Base-Backbone interact. energy: -0.001 local terms energy: -168.190849 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -595.198511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.198511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.348961 (E_RNA) where: Base-Base interactions energy: -436.452 where: short stacking energy: -164.778 Base-Backbone interact. energy: -0.000 local terms energy: -158.896206 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -49.375 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: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -568.944071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.944071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.255328 (E_RNA) where: Base-Base interactions energy: -419.155 where: short stacking energy: -154.565 Base-Backbone interact. energy: 0.376 local terms energy: -150.476748 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -556.037519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.037519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.111665 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -153.570 Base-Backbone interact. energy: 1.536 local terms energy: -153.977504 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -42.933 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: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -561.630590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.124484 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -149.671 Base-Backbone interact. energy: 0.287 local terms energy: -144.558018 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -528.248265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.248265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.927802 (E_RNA) where: Base-Base interactions energy: -385.715 where: short stacking energy: -138.786 Base-Backbone interact. energy: -0.333 local terms energy: -143.879543 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -537.170229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.170229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.738137 (E_RNA) where: Base-Base interactions energy: -407.955 where: short stacking energy: -145.414 Base-Backbone interact. energy: 0.089 local terms energy: -132.872109 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -40.233 Dist. restrs. and SS energy: 3.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -504.675410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.675410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.455989 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -138.764 Base-Backbone interact. energy: 1.692 local terms energy: -130.174682 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -40.078 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: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -518.233227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.233227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.237293 (E_RNA) where: Base-Base interactions energy: -385.399 where: short stacking energy: -142.147 Base-Backbone interact. energy: -1.321 local terms energy: -133.517931 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -40.345 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: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -481.968550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.968550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.641797 (E_RNA) where: Base-Base interactions energy: -368.239 where: short stacking energy: -135.630 Base-Backbone interact. energy: 2.802 local terms energy: -118.203897 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -38.994 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: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -591.011660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.084613 (E_RNA) where: Base-Base interactions energy: -434.677 where: short stacking energy: -165.955 Base-Backbone interact. energy: -0.043 local terms energy: -158.228606 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -601.612498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.612498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.878114 (E_RNA) where: Base-Base interactions energy: -441.876 where: short stacking energy: -163.749 Base-Backbone interact. energy: -0.045 local terms energy: -159.956303 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -573.824662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.824662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.168977 (E_RNA) where: Base-Base interactions energy: -413.760 where: short stacking energy: -143.821 Base-Backbone interact. energy: -1.085 local terms energy: -159.324337 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -556.509924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.509924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.542473 (E_RNA) where: Base-Base interactions energy: -411.165 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.834 local terms energy: -145.542855 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -561.914293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.914293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.257724 (E_RNA) where: Base-Base interactions energy: -412.994 where: short stacking energy: -147.947 Base-Backbone interact. energy: -0.329 local terms energy: -148.934639 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -531.524680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.524680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.304990 (E_RNA) where: Base-Base interactions energy: -400.772 where: short stacking energy: -148.717 Base-Backbone interact. energy: 0.931 local terms energy: -132.464775 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -40.123 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -533.495347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.495347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.627258 (E_RNA) where: Base-Base interactions energy: -397.664 where: short stacking energy: -150.619 Base-Backbone interact. energy: 2.085 local terms energy: -139.048804 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -40.352 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: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -525.536428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.536428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.113416 (E_RNA) where: Base-Base interactions energy: -393.291 where: short stacking energy: -147.830 Base-Backbone interact. energy: 1.377 local terms energy: -135.199234 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -38.895 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: 9, replica: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -494.030839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.030839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.502560 (E_RNA) where: Base-Base interactions energy: -375.972 where: short stacking energy: -133.918 Base-Backbone interact. energy: 0.372 local terms energy: -119.902415 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -477.996487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.996487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.610852 (E_RNA) where: Base-Base interactions energy: -362.476 where: short stacking energy: -126.929 Base-Backbone interact. energy: 1.770 local terms energy: -123.904958 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -606.069855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.069855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.376483 (E_RNA) where: Base-Base interactions energy: -443.833 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.001 local terms energy: -163.948349 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -566.179104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.179104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.799028 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -155.372 Base-Backbone interact. energy: -0.228 local terms energy: -147.324653 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -32.734 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -598.371822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.371822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705186 (E_RNA) where: Base-Base interactions energy: -431.021 where: short stacking energy: -168.381 Base-Backbone interact. energy: -0.721 local terms energy: -166.963355 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -556.405744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.405744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.327305 (E_RNA) where: Base-Base interactions energy: -412.785 where: short stacking energy: -154.674 Base-Backbone interact. energy: -0.566 local terms energy: -144.330573 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -40.873 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -549.356707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.356707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.022453 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -146.894 Base-Backbone interact. energy: 2.900 local terms energy: -143.460850 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -536.951409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.951409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.774513 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -153.910 Base-Backbone interact. energy: 5.617 local terms energy: -145.221463 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -537.979390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.979390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.643531 (E_RNA) where: Base-Base interactions energy: -397.491 where: short stacking energy: -137.483 Base-Backbone interact. energy: 0.938 local terms energy: -142.090817 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -37.814 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: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -508.949815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.949815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.414240 (E_RNA) where: Base-Base interactions energy: -377.846 where: short stacking energy: -136.221 Base-Backbone interact. energy: 0.856 local terms energy: -133.423831 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -39.082 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: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -507.283723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.283723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.551600 (E_RNA) where: Base-Base interactions energy: -383.928 where: short stacking energy: -144.763 Base-Backbone interact. energy: 0.927 local terms energy: -125.550131 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -38.735 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: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -489.724169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.724169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.924585 (E_RNA) where: Base-Base interactions energy: -370.059 where: short stacking energy: -129.763 Base-Backbone interact. energy: -0.684 local terms energy: -120.181401 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -614.011234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.011234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.352811 (E_RNA) where: Base-Base interactions energy: -450.637 where: short stacking energy: -177.052 Base-Backbone interact. energy: -0.001 local terms energy: -165.292826 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -37.144 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -51.008 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -572.110530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.110530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.438012 (E_RNA) where: Base-Base interactions energy: -426.535 where: short stacking energy: -155.596 Base-Backbone interact. energy: 1.714 local terms energy: -147.616630 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -41.432 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: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -604.829646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.829646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.106292 (E_RNA) where: Base-Base interactions energy: -444.146 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.004 local terms energy: -160.956518 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -52.527 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -554.335164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.335164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.631814 (E_RNA) where: Base-Base interactions energy: -414.128 where: short stacking energy: -150.325 Base-Backbone interact. energy: 1.727 local terms energy: -142.900545 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -543.953165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.978079 (E_RNA) where: Base-Base interactions energy: -397.043 where: short stacking energy: -145.938 Base-Backbone interact. energy: 2.070 local terms energy: -151.005278 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -40.208 Dist. restrs. and SS energy: 2.025 (S_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: 474 Temperature: 1.150000 Total energy: -538.202052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.202052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.780315 (E_RNA) where: Base-Base interactions energy: -402.418 where: short stacking energy: -147.766 Base-Backbone interact. energy: -1.454 local terms energy: -134.908512 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -521.834818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.834818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.490298 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -150.205 Base-Backbone interact. energy: -0.830 local terms energy: -135.089436 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 2.655 (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: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -493.950561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.950561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.436097 (E_RNA) where: Base-Base interactions energy: -360.210 where: short stacking energy: -127.460 Base-Backbone interact. energy: -0.884 local terms energy: -135.342307 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -495.038339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.038339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.931205 (E_RNA) where: Base-Base interactions energy: -371.261 where: short stacking energy: -143.411 Base-Backbone interact. energy: 2.983 local terms energy: -131.653316 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 4.893 (S_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: 474 Temperature: 1.350000 Total energy: -498.032626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.032626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.973419 (E_RNA) where: Base-Base interactions energy: -368.928 where: short stacking energy: -140.267 Base-Backbone interact. energy: -1.650 local terms energy: -129.395950 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -35.763 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: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -610.932730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.932730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.069195 (E_RNA) where: Base-Base interactions energy: -452.535 where: short stacking energy: -172.584 Base-Backbone interact. energy: -0.000 local terms energy: -159.851444 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -611.668367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.668367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.853160 (E_RNA) where: Base-Base interactions energy: -448.879 where: short stacking energy: -173.577 Base-Backbone interact. energy: -0.001 local terms energy: -162.972556 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -51.420 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -566.018610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.504717 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -153.409 Base-Backbone interact. energy: 0.199 local terms energy: -142.176738 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -554.610425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.610425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.614143 (E_RNA) where: Base-Base interactions energy: -401.903 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.403 local terms energy: -153.307945 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -42.090 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -547.575057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.575057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.687067 (E_RNA) where: Base-Base interactions energy: -407.127 where: short stacking energy: -152.502 Base-Backbone interact. energy: 0.627 local terms energy: -142.187636 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -40.626 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -536.214653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.214653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.012072 (E_RNA) where: Base-Base interactions energy: -393.500 where: short stacking energy: -142.374 Base-Backbone interact. energy: 0.063 local terms energy: -143.575232 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -532.485087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.485087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.997272 (E_RNA) where: Base-Base interactions energy: -398.180 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.064 local terms energy: -136.753239 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 2.512 (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: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -516.579954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.579954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.578670 (E_RNA) where: Base-Base interactions energy: -382.871 where: short stacking energy: -135.465 Base-Backbone interact. energy: -1.634 local terms energy: -135.073972 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -38.543 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: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -501.370528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.370528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.695230 (E_RNA) where: Base-Base interactions energy: -376.322 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.434 local terms energy: -128.940195 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 4.325 (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: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -486.053245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.053245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.866368 (E_RNA) where: Base-Base interactions energy: -355.692 where: short stacking energy: -130.245 Base-Backbone interact. energy: -0.014 local terms energy: -134.160234 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -32.859 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: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -607.969227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.969227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.246937 (E_RNA) where: Base-Base interactions energy: -439.738 where: short stacking energy: -168.232 Base-Backbone interact. energy: -0.000 local terms energy: -168.508595 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -52.884 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -599.754807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.754807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.160381 (E_RNA) where: Base-Base interactions energy: -432.659 where: short stacking energy: -164.801 Base-Backbone interact. energy: -0.592 local terms energy: -167.308488 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -50.964 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -565.964594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.594842 (E_RNA) where: Base-Base interactions energy: -418.427 where: short stacking energy: -159.359 Base-Backbone interact. energy: 2.513 local terms energy: -150.681013 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -42.008 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: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -571.130188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.130188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.334238 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.595 local terms energy: -155.064143 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -536.934069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.934069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.242472 (E_RNA) where: Base-Base interactions energy: -392.527 where: short stacking energy: -145.625 Base-Backbone interact. energy: -0.089 local terms energy: -145.626691 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -549.581175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.581175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.032194 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -144.206 Base-Backbone interact. energy: -0.237 local terms energy: -139.351491 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -528.210669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.210669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.402176 (E_RNA) where: Base-Base interactions energy: -399.553 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.155 local terms energy: -129.693958 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -33.760 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: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -525.725692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.725692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.272609 (E_RNA) where: Base-Base interactions energy: -392.798 where: short stacking energy: -146.918 Base-Backbone interact. energy: -0.453 local terms energy: -134.021633 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -41.051 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: 9, replica: 6 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -497.192121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.192121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.471189 (E_RNA) where: Base-Base interactions energy: -366.367 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.162 local terms energy: -131.942875 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -33.064 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -468.892867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.892867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.018376 (E_RNA) where: Base-Base interactions energy: -362.101 where: short stacking energy: -131.969 Base-Backbone interact. energy: 1.713 local terms energy: -111.630176 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -30.535 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: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -608.103722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.103722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.314293 (E_RNA) where: Base-Base interactions energy: -446.202 where: short stacking energy: -170.482 Base-Backbone interact. energy: -0.006 local terms energy: -162.106689 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -49.707 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -599.857028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.857028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.998089 (E_RNA) where: Base-Base interactions energy: -438.714 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.012 local terms energy: -161.271555 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -560.941274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.941274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.528998 (E_RNA) where: Base-Base interactions energy: -409.398 where: short stacking energy: -143.579 Base-Backbone interact. energy: -0.215 local terms energy: -151.915554 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -41.801 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -579.536487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.536487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.017553 (E_RNA) where: Base-Base interactions energy: -427.012 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.898 local terms energy: -152.107167 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -536.450846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.450846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.314799 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -149.835 Base-Backbone interact. energy: -0.615 local terms energy: -127.444770 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -39.127 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: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -529.552377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.552377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.567223 (E_RNA) where: Base-Base interactions energy: -394.129 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.120 local terms energy: -136.318180 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -38.015 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: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -521.743317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.743317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.471786 (E_RNA) where: Base-Base interactions energy: -394.362 where: short stacking energy: -143.705 Base-Backbone interact. energy: 0.798 local terms energy: -128.907794 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -37.126 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: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -530.543478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.543478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.222451 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -143.569 Base-Backbone interact. energy: -0.620 local terms energy: -126.811628 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -39.273 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: 9, replica: 6 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -499.064139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.064139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.116168 (E_RNA) where: Base-Base interactions energy: -371.180 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.341 local terms energy: -129.595038 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -476.753755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.753755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.910963 (E_RNA) where: Base-Base interactions energy: -363.739 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.276 local terms energy: -114.895825 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -32.841 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: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -608.283151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.283151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.522626 (E_RNA) where: Base-Base interactions energy: -443.081 where: short stacking energy: -168.247 Base-Backbone interact. energy: -0.002 local terms energy: -165.440027 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -48.235 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: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -602.654032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.654032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.880119 (E_RNA) where: Base-Base interactions energy: -434.904 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.001 local terms energy: -167.975655 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -49.816 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: 478 Temperature: 1.000000 Total energy: -573.428411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.428411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.958296 (E_RNA) where: Base-Base interactions energy: -424.274 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.699 local terms energy: -148.985310 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -38.775 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: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -560.105614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.105614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.477718 (E_RNA) where: Base-Base interactions energy: -400.520 where: short stacking energy: -144.095 Base-Backbone interact. energy: -0.102 local terms energy: -159.855856 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -540.078034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.078034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.607682 (E_RNA) where: Base-Base interactions energy: -410.592 where: short stacking energy: -148.256 Base-Backbone interact. energy: 0.061 local terms energy: -130.076837 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -25.570 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -39.418 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -536.421065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.421065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.842219 (E_RNA) where: Base-Base interactions energy: -412.425 where: short stacking energy: -149.105 Base-Backbone interact. energy: 1.068 local terms energy: -125.485270 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -531.917011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.917011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.225758 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -141.512 Base-Backbone interact. energy: 1.855 local terms energy: -143.432553 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -38.057 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -522.967200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.967200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.681212 (E_RNA) where: Base-Base interactions energy: -386.380 where: short stacking energy: -142.252 Base-Backbone interact. energy: 2.094 local terms energy: -140.394916 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -500.022979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.022979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.961286 (E_RNA) where: Base-Base interactions energy: -377.560 where: short stacking energy: -132.318 Base-Backbone interact. energy: 2.643 local terms energy: -126.044731 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -494.662692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.662692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.948519 (E_RNA) where: Base-Base interactions energy: -376.699 where: short stacking energy: -137.583 Base-Backbone interact. energy: -0.028 local terms energy: -118.220936 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -34.682 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: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -611.044700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.044700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.359439 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -170.233 Base-Backbone interact. energy: -0.003 local terms energy: -165.080798 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -50.708 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: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -596.404176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.404176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.634762 (E_RNA) where: Base-Base interactions energy: -435.174 where: short stacking energy: -167.756 Base-Backbone interact. energy: -0.007 local terms energy: -161.454346 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -563.430108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.430108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.900200 (E_RNA) where: Base-Base interactions energy: -418.804 where: short stacking energy: -158.536 Base-Backbone interact. energy: -0.023 local terms energy: -145.073595 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -560.917547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.917547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.219170 (E_RNA) where: Base-Base interactions energy: -411.952 where: short stacking energy: -158.017 Base-Backbone interact. energy: 0.230 local terms energy: -149.496906 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -39.877 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -541.101643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.101643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.948479 (E_RNA) where: Base-Base interactions energy: -396.460 where: short stacking energy: -150.788 Base-Backbone interact. energy: -0.465 local terms energy: -146.023299 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -548.759779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.759779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.154938 (E_RNA) where: Base-Base interactions energy: -405.796 where: short stacking energy: -148.183 Base-Backbone interact. energy: -1.207 local terms energy: -142.152807 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -525.136846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.136846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.903016 (E_RNA) where: Base-Base interactions energy: -390.484 where: short stacking energy: -141.955 Base-Backbone interact. energy: 2.548 local terms energy: -137.967230 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -36.939 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: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -531.813804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.813804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.018196 (E_RNA) where: Base-Base interactions energy: -390.470 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.470 local terms energy: -146.078086 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -40.341 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -488.713230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.713230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.167769 (E_RNA) where: Base-Base interactions energy: -360.240 where: short stacking energy: -124.652 Base-Backbone interact. energy: -0.874 local terms energy: -131.054364 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 3.455 (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: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -472.877276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.877276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.766143 (E_RNA) where: Base-Base interactions energy: -351.435 where: short stacking energy: -131.401 Base-Backbone interact. energy: 5.423 local terms energy: -128.754357 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -35.342 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -608.591974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.591974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.627683 (E_RNA) where: Base-Base interactions energy: -446.736 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.156 local terms energy: -161.735909 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -51.835 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -591.978092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.978092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.458559 (E_RNA) where: Base-Base interactions energy: -438.600 where: short stacking energy: -164.442 Base-Backbone interact. energy: 0.662 local terms energy: -154.520917 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -50.939 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: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -562.755049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.755049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424795 (E_RNA) where: Base-Base interactions energy: -412.646 where: short stacking energy: -154.729 Base-Backbone interact. energy: -0.046 local terms energy: -151.732747 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -42.540 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: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -558.520617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.520617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700568 (E_RNA) where: Base-Base interactions energy: -416.208 where: short stacking energy: -157.730 Base-Backbone interact. energy: 0.103 local terms energy: -143.595169 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -44.491 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: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -535.741043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.741043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.757837 (E_RNA) where: Base-Base interactions energy: -409.625 where: short stacking energy: -148.771 Base-Backbone interact. energy: 1.874 local terms energy: -129.007205 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -35.268 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: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -548.149504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.149504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604831 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -148.493 Base-Backbone interact. energy: -1.996 local terms energy: -136.858276 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -541.495449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.495449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.788089 (E_RNA) where: Base-Base interactions energy: -401.263 where: short stacking energy: -140.340 Base-Backbone interact. energy: 0.147 local terms energy: -140.671472 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -537.835195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.835195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.195228 (E_RNA) where: Base-Base interactions energy: -402.746 where: short stacking energy: -140.950 Base-Backbone interact. energy: -0.237 local terms energy: -136.212365 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -40.063 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: 6 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -486.885880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.885880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.415739 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -136.345 Base-Backbone interact. energy: -2.436 local terms energy: -115.085461 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 2.530 (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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -480.921660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.921660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.102258 (E_RNA) where: Base-Base interactions energy: -360.425 where: short stacking energy: -134.994 Base-Backbone interact. energy: 0.124 local terms energy: -121.801235 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -609.896997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.896997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.926887 (E_RNA) where: Base-Base interactions energy: -440.511 where: short stacking energy: -173.248 Base-Backbone interact. energy: -0.002 local terms energy: -169.413837 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -50.979 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: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -576.687477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.687477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.752929 (E_RNA) where: Base-Base interactions energy: -424.097 where: short stacking energy: -154.326 Base-Backbone interact. energy: 1.506 local terms energy: -154.161812 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -586.598784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.598784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849256 (E_RNA) where: Base-Base interactions energy: -425.772 where: short stacking energy: -158.587 Base-Backbone interact. energy: 2.352 local terms energy: -164.261523 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -544.769464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.769464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.349800 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.460 local terms energy: -146.236264 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 3.580 (S_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: 481 Temperature: 1.100000 Total energy: -559.426599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.426599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.637433 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -155.173 Base-Backbone interact. energy: -0.771 local terms energy: -157.398666 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -43.293 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: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -528.843728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.843728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.900514 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -144.341 Base-Backbone interact. energy: 0.460 local terms energy: -130.700434 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -527.997679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.997679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.173434 (E_RNA) where: Base-Base interactions energy: -385.007 where: short stacking energy: -132.855 Base-Backbone interact. energy: -0.383 local terms energy: -142.783451 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -504.648906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.648906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.038879 (E_RNA) where: Base-Base interactions energy: -388.496 where: short stacking energy: -142.289 Base-Backbone interact. energy: -0.055 local terms energy: -117.487721 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -537.304779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.304779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.919151 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -144.771 Base-Backbone interact. energy: -0.585 local terms energy: -137.090020 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -39.918 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: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -472.054996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.054996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.007820 (E_RNA) where: Base-Base interactions energy: -357.486 where: short stacking energy: -131.699 Base-Backbone interact. energy: 1.052 local terms energy: -120.572985 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -35.463 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -609.350013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.350013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.477229 (E_RNA) where: Base-Base interactions energy: -442.943 where: short stacking energy: -165.744 Base-Backbone interact. energy: -0.001 local terms energy: -166.533211 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -51.847 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -579.336833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.336833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.202458 (E_RNA) where: Base-Base interactions energy: -418.997 where: short stacking energy: -149.741 Base-Backbone interact. energy: -0.652 local terms energy: -160.553722 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -42.197 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: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -590.860364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.860364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.134264 (E_RNA) where: Base-Base interactions energy: -434.375 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.001 local terms energy: -156.968556 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -554.377693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.703835 (E_RNA) where: Base-Base interactions energy: -401.738 where: short stacking energy: -145.743 Base-Backbone interact. energy: 0.103 local terms energy: -153.068471 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -544.402189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.402189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.978724 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.619 local terms energy: -134.059188 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -525.201353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.201353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.666405 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -148.354 Base-Backbone interact. energy: 0.474 local terms energy: -127.802708 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -39.820 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: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -523.460383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.460383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.852453 (E_RNA) where: Base-Base interactions energy: -387.884 where: short stacking energy: -145.749 Base-Backbone interact. energy: -1.251 local terms energy: -136.716864 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -525.602687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.602687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.446569 (E_RNA) where: Base-Base interactions energy: -393.717 where: short stacking energy: -143.619 Base-Backbone interact. energy: -1.124 local terms energy: -131.605036 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -499.212119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.212119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.022379 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -136.772 Base-Backbone interact. energy: -0.527 local terms energy: -126.229683 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -36.892 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: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -486.517437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.517437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.278296 (E_RNA) where: Base-Base interactions energy: -357.664 where: short stacking energy: -135.892 Base-Backbone interact. energy: -0.732 local terms energy: -130.882669 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -41.225 Dist. restrs. and SS energy: 2.761 (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: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -613.897156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.897156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.976330 (E_RNA) where: Base-Base interactions energy: -444.987 where: short stacking energy: -170.676 Base-Backbone interact. energy: -0.283 local terms energy: -168.706792 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -595.763168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.763168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.926576 (E_RNA) where: Base-Base interactions energy: -432.871 where: short stacking energy: -163.222 Base-Backbone interact. energy: -0.000 local terms energy: -163.054913 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -564.244321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.244321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.174467 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -154.591 Base-Backbone interact. energy: 0.529 local terms energy: -160.052855 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -41.396 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: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -566.443143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.443143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755306 (E_RNA) where: Base-Base interactions energy: -422.312 where: short stacking energy: -154.561 Base-Backbone interact. energy: 0.601 local terms energy: -145.044819 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -541.971288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.971288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.373414 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -149.423 Base-Backbone interact. energy: -0.408 local terms energy: -134.221708 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -40.444 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: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -534.662446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.662446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.365672 (E_RNA) where: Base-Base interactions energy: -393.468 where: short stacking energy: -143.004 Base-Backbone interact. energy: -0.428 local terms energy: -142.469810 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -39.951 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -527.509175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.509175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.462305 (E_RNA) where: Base-Base interactions energy: -388.360 where: short stacking energy: -139.855 Base-Backbone interact. energy: 1.987 local terms energy: -142.089276 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -541.854052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.854052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.422787 (E_RNA) where: Base-Base interactions energy: -405.140 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.829 local terms energy: -138.454006 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -24.789 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -506.069620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.069620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.881155 (E_RNA) where: Base-Base interactions energy: -388.963 where: short stacking energy: -141.980 Base-Backbone interact. energy: 1.191 local terms energy: -119.109825 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -476.378715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.378715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.951395 (E_RNA) where: Base-Base interactions energy: -360.769 where: short stacking energy: -127.762 Base-Backbone interact. energy: 0.614 local terms energy: -121.796221 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -36.530 Dist. restrs. and SS energy: 5.573 (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: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -598.544413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.544413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.717242 (E_RNA) where: Base-Base interactions energy: -437.867 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.000 local terms energy: -160.850272 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -603.002148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.002148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.247573 (E_RNA) where: Base-Base interactions energy: -443.203 where: short stacking energy: -169.226 Base-Backbone interact. energy: -0.354 local terms energy: -159.889756 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -570.510959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.148426 (E_RNA) where: Base-Base interactions energy: -412.502 where: short stacking energy: -153.321 Base-Backbone interact. energy: 2.272 local terms energy: -160.918073 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -42.021 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -551.793091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.793091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.084536 (E_RNA) where: Base-Base interactions energy: -412.091 where: short stacking energy: -152.029 Base-Backbone interact. energy: 1.282 local terms energy: -141.275255 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -41.528 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -544.478580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.478580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.544638 (E_RNA) where: Base-Base interactions energy: -392.996 where: short stacking energy: -146.771 Base-Backbone interact. energy: 0.575 local terms energy: -153.123051 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -41.031 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: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -531.186825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.186825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.200499 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -147.399 Base-Backbone interact. energy: -1.707 local terms energy: -136.111633 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -40.043 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -519.596976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.596976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.948534 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.694 local terms energy: -129.547855 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -37.332 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: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -525.184118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.184118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.914376 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -145.590 Base-Backbone interact. energy: -3.119 local terms energy: -120.527547 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -502.066224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.066224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.365867 (E_RNA) where: Base-Base interactions energy: -377.601 where: short stacking energy: -134.335 Base-Backbone interact. energy: -1.396 local terms energy: -127.940820 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -484.013356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.013356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.360184 (E_RNA) where: Base-Base interactions energy: -366.378 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.243 local terms energy: -122.738504 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 5.347 (S_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: 485 Temperature: 0.900000 Total energy: -604.479311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.479311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.490316 (E_RNA) where: Base-Base interactions energy: -448.834 where: short stacking energy: -171.756 Base-Backbone interact. energy: -0.000 local terms energy: -155.712401 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -598.613681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.613681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.875046 (E_RNA) where: Base-Base interactions energy: -437.875 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.001 local terms energy: -161.202524 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -568.107972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.107972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.731303 (E_RNA) where: Base-Base interactions energy: -423.773 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.366 local terms energy: -144.591921 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -554.132903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.132903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.247990 (E_RNA) where: Base-Base interactions energy: -416.149 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.353 local terms energy: -138.745318 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -43.009 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -560.392992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.392992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.292293 (E_RNA) where: Base-Base interactions energy: -414.667 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.459 local terms energy: -146.166003 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -41.978 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: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -522.242742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.242742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.070249 (E_RNA) where: Base-Base interactions energy: -384.701 where: short stacking energy: -142.360 Base-Backbone interact. energy: 0.340 local terms energy: -139.709640 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -40.652 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -524.159960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.159960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.060231 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -141.470 Base-Backbone interact. energy: 0.326 local terms energy: -132.672305 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -38.398 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: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -535.927545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.927545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.425146 (E_RNA) where: Base-Base interactions energy: -394.113 where: short stacking energy: -140.764 Base-Backbone interact. energy: 0.137 local terms energy: -143.254477 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -503.789461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.789461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.602494 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -140.755 Base-Backbone interact. energy: 0.049 local terms energy: -121.983909 where: bonds (distance) C4'-P energy: -9.579 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -41.182 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: 10, replica: 3 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -490.091690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.091690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.247146 (E_RNA) where: Base-Base interactions energy: -363.508 where: short stacking energy: -139.350 Base-Backbone interact. energy: -0.676 local terms energy: -128.063481 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -601.459869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.459869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.550804 (E_RNA) where: Base-Base interactions energy: -434.096 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.010 local terms energy: -167.445348 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -593.484291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.484291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.018091 (E_RNA) where: Base-Base interactions energy: -429.543 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.001 local terms energy: -164.474623 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -569.442921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.442921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.785643 (E_RNA) where: Base-Base interactions energy: -418.930 where: short stacking energy: -154.739 Base-Backbone interact. energy: 2.670 local terms energy: -153.525899 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -554.913779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.913779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.270703 (E_RNA) where: Base-Base interactions energy: -409.227 where: short stacking energy: -147.759 Base-Backbone interact. energy: 0.437 local terms energy: -146.480235 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -33.921 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -41.258 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: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -551.108295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.763616 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -150.508 Base-Backbone interact. energy: 0.789 local terms energy: -140.963559 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -547.389585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.389585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.163135 (E_RNA) where: Base-Base interactions energy: -405.710 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.910 local terms energy: -141.543291 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -36.851 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: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -517.721827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.721827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.532877 (E_RNA) where: Base-Base interactions energy: -389.605 where: short stacking energy: -142.672 Base-Backbone interact. energy: 2.679 local terms energy: -131.606711 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -36.399 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: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -508.283796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.283796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.227376 (E_RNA) where: Base-Base interactions energy: -376.979 where: short stacking energy: -135.291 Base-Backbone interact. energy: -0.275 local terms energy: -131.973066 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -42.365 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: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -489.930195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.930195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.426177 (E_RNA) where: Base-Base interactions energy: -361.598 where: short stacking energy: -130.741 Base-Backbone interact. energy: -0.416 local terms energy: -129.412474 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -35.037 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: 10, replica: 8 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -498.902483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.902483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.535435 (E_RNA) where: Base-Base interactions energy: -370.431 where: short stacking energy: -134.520 Base-Backbone interact. energy: 0.275 local terms energy: -133.379839 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -41.185 Dist. restrs. and SS energy: 4.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -610.473327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.473327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.675624 (E_RNA) where: Base-Base interactions energy: -446.617 where: short stacking energy: -171.409 Base-Backbone interact. energy: -0.008 local terms energy: -164.051050 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -51.843 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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -599.776405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.776405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.898174 (E_RNA) where: Base-Base interactions energy: -442.842 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.001 local terms energy: -157.054986 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -563.396598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.396598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.292811 (E_RNA) where: Base-Base interactions energy: -411.341 where: short stacking energy: -151.526 Base-Backbone interact. energy: -0.307 local terms energy: -152.644773 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -41.164 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: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -549.946268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.946268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.946474 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -144.052 Base-Backbone interact. energy: -2.530 local terms energy: -146.041052 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -41.788 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: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -543.001924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.001924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.210218 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -149.943 Base-Backbone interact. energy: 2.596 local terms energy: -137.890573 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -41.535 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -535.663477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.663477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.536516 (E_RNA) where: Base-Base interactions energy: -387.774 where: short stacking energy: -138.508 Base-Backbone interact. energy: -1.258 local terms energy: -147.503778 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -36.714 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: 10 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -537.146288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.146288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.112368 (E_RNA) where: Base-Base interactions energy: -406.738 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.483 local terms energy: -131.824358 where: bonds (distance) C4'-P energy: -10.287 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -522.304786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.304786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.967073 (E_RNA) where: Base-Base interactions energy: -381.975 where: short stacking energy: -140.509 Base-Backbone interact. energy: -1.158 local terms energy: -140.834149 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -467.251263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.251263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.972990 (E_RNA) where: Base-Base interactions energy: -340.867 where: short stacking energy: -117.445 Base-Backbone interact. energy: 0.899 local terms energy: -130.004670 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -499.301900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.301900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.468740 (E_RNA) where: Base-Base interactions energy: -352.296 where: short stacking energy: -131.610 Base-Backbone interact. energy: -1.137 local terms energy: -147.036192 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -598.531275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.531275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.727844 (E_RNA) where: Base-Base interactions energy: -434.453 where: short stacking energy: -166.643 Base-Backbone interact. energy: -0.043 local terms energy: -164.231851 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -49.355 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: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -599.111383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.111383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.309858 (E_RNA) where: Base-Base interactions energy: -439.529 where: short stacking energy: -165.786 Base-Backbone interact. energy: -0.165 local terms energy: -159.977825 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -564.459081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.459081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.071447 (E_RNA) where: Base-Base interactions energy: -417.127 where: short stacking energy: -152.900 Base-Backbone interact. energy: 0.563 local terms energy: -149.508142 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -40.401 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: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -540.796158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.796158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.010990 (E_RNA) where: Base-Base interactions energy: -409.461 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.451 local terms energy: -131.098708 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -550.210614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.210614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.064073 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -151.125 Base-Backbone interact. energy: -0.673 local terms energy: -138.113258 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -37.613 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: 6, replica: 5 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -534.235454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.235454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.791822 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.368 local terms energy: -135.621511 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -531.987223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.987223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.742589 (E_RNA) where: Base-Base interactions energy: -384.448 where: short stacking energy: -133.887 Base-Backbone interact. energy: -0.529 local terms energy: -147.766192 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -38.113 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: 488 Temperature: 1.250000 Total energy: -511.821566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.821566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.305561 (E_RNA) where: Base-Base interactions energy: -377.884 where: short stacking energy: -140.393 Base-Backbone interact. energy: -0.100 local terms energy: -135.641703 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -508.382877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.382877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.347019 (E_RNA) where: Base-Base interactions energy: -380.824 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.305 local terms energy: -134.217874 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -484.843173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.843173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.779326 (E_RNA) where: Base-Base interactions energy: -358.741 where: short stacking energy: -133.116 Base-Backbone interact. energy: 0.467 local terms energy: -128.505321 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -604.889172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.889172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.023489 (E_RNA) where: Base-Base interactions energy: -441.074 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.003 local terms energy: -163.946746 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -565.391681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.391681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.700803 (E_RNA) where: Base-Base interactions energy: -411.505 where: short stacking energy: -148.422 Base-Backbone interact. energy: 0.548 local terms energy: -154.743791 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -41.662 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: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -585.740339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.740339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.115163 (E_RNA) where: Base-Base interactions energy: -423.607 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.000 local terms energy: -162.507263 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -49.020 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: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -554.796962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.796962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.102863 (E_RNA) where: Base-Base interactions energy: -411.915 where: short stacking energy: -151.276 Base-Backbone interact. energy: 2.005 local terms energy: -145.192675 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -530.645963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.645963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.311136 (E_RNA) where: Base-Base interactions energy: -390.428 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.799 local terms energy: -142.084622 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -40.741 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: 489 Temperature: 1.150000 Total energy: -531.178849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.178849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.263659 (E_RNA) where: Base-Base interactions energy: -403.379 where: short stacking energy: -147.988 Base-Backbone interact. energy: -0.235 local terms energy: -128.649504 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -40.003 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -530.797327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.797327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.348859 (E_RNA) where: Base-Base interactions energy: -397.327 where: short stacking energy: -149.727 Base-Backbone interact. energy: 0.238 local terms energy: -135.260185 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -39.908 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -513.684427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.684427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.096807 (E_RNA) where: Base-Base interactions energy: -378.817 where: short stacking energy: -140.259 Base-Backbone interact. energy: -0.276 local terms energy: -136.003461 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -38.280 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: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -506.206855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.206855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901640 (E_RNA) where: Base-Base interactions energy: -386.475 where: short stacking energy: -147.285 Base-Backbone interact. energy: -0.965 local terms energy: -123.461078 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -29.760 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -473.348002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.348002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.666993 (E_RNA) where: Base-Base interactions energy: -355.025 where: short stacking energy: -134.927 Base-Backbone interact. energy: -0.424 local terms energy: -121.217621 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 3.319 (S_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: 490 Temperature: 0.900000 Total energy: -578.616053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.616053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.178081 (E_RNA) where: Base-Base interactions energy: -427.901 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.461 local terms energy: -150.816178 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -599.846494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.846494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.128442 (E_RNA) where: Base-Base interactions energy: -438.441 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.000 local terms energy: -161.902644 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -591.043043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.043043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.175396 (E_RNA) where: Base-Base interactions energy: -433.091 where: short stacking energy: -166.217 Base-Backbone interact. energy: -0.008 local terms energy: -158.441828 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -558.444153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.444153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.137749 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -150.474 Base-Backbone interact. energy: -1.508 local terms energy: -147.521365 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -39.345 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: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -549.518192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.518192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.919628 (E_RNA) where: Base-Base interactions energy: -409.360 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.928 local terms energy: -139.631607 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -533.909975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.909975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.901478 (E_RNA) where: Base-Base interactions energy: -395.150 where: short stacking energy: -149.363 Base-Backbone interact. energy: -1.091 local terms energy: -139.660796 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -538.704229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.704229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.978320 (E_RNA) where: Base-Base interactions energy: -398.067 where: short stacking energy: -148.602 Base-Backbone interact. energy: 1.440 local terms energy: -142.351110 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -520.679533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.679533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.338344 (E_RNA) where: Base-Base interactions energy: -398.233 where: short stacking energy: -142.539 Base-Backbone interact. energy: -1.532 local terms energy: -121.573438 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -529.660912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.660912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.910117 (E_RNA) where: Base-Base interactions energy: -399.988 where: short stacking energy: -141.592 Base-Backbone interact. energy: -0.054 local terms energy: -131.450000 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -477.989160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.989160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.241873 (E_RNA) where: Base-Base interactions energy: -364.300 where: short stacking energy: -133.062 Base-Backbone interact. energy: 4.955 local terms energy: -120.897337 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -586.765314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.239565 (E_RNA) where: Base-Base interactions energy: -424.628 where: short stacking energy: -156.382 Base-Backbone interact. energy: 0.407 local terms energy: -163.019507 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -41.505 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: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -597.582380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.582380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.789771 (E_RNA) where: Base-Base interactions energy: -435.360 where: short stacking energy: -165.810 Base-Backbone interact. energy: -0.575 local terms energy: -161.854756 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -591.389743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.389743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.683102 (E_RNA) where: Base-Base interactions energy: -439.746 where: short stacking energy: -172.787 Base-Backbone interact. energy: -0.010 local terms energy: -151.927682 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -554.189502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.189502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.406738 (E_RNA) where: Base-Base interactions energy: -409.081 where: short stacking energy: -144.664 Base-Backbone interact. energy: 1.363 local terms energy: -146.689158 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -565.094872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.094872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.485094 (E_RNA) where: Base-Base interactions energy: -420.131 where: short stacking energy: -149.676 Base-Backbone interact. energy: 1.781 local terms energy: -147.135084 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -41.989 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: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -547.504136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.504136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.893540 (E_RNA) where: Base-Base interactions energy: -403.713 where: short stacking energy: -148.741 Base-Backbone interact. energy: 1.390 local terms energy: -145.569829 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -42.184 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: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -513.319168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.319168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.632646 (E_RNA) where: Base-Base interactions energy: -377.140 where: short stacking energy: -148.015 Base-Backbone interact. energy: -0.233 local terms energy: -137.259595 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -520.082696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.082696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.009339 (E_RNA) where: Base-Base interactions energy: -390.395 where: short stacking energy: -141.482 Base-Backbone interact. energy: -0.809 local terms energy: -131.218595 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -519.715731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.715731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.968744 (E_RNA) where: Base-Base interactions energy: -388.963 where: short stacking energy: -143.621 Base-Backbone interact. energy: -1.655 local terms energy: -129.350921 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -463.699025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.699025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.891133 (E_RNA) where: Base-Base interactions energy: -352.720 where: short stacking energy: -134.827 Base-Backbone interact. energy: -1.126 local terms energy: -113.045502 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 3.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -597.638805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.638805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.039114 (E_RNA) where: Base-Base interactions energy: -441.270 where: short stacking energy: -167.180 Base-Backbone interact. energy: -0.003 local terms energy: -156.766335 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.052 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: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -573.327928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.327928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.651738 (E_RNA) where: Base-Base interactions energy: -425.609 where: short stacking energy: -158.484 Base-Backbone interact. energy: 1.933 local terms energy: -149.975754 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -584.356820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.356820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.513064 (E_RNA) where: Base-Base interactions energy: -436.373 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.001 local terms energy: -148.138693 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -544.308441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.308441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.829161 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -147.860 Base-Backbone interact. energy: 0.044 local terms energy: -126.623419 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -36.030 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: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -554.877413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.877413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.400092 (E_RNA) where: Base-Base interactions energy: -411.144 where: short stacking energy: -147.324 Base-Backbone interact. energy: 0.833 local terms energy: -145.088197 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -39.858 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: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -546.203770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.203770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.876579 (E_RNA) where: Base-Base interactions energy: -407.542 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.727 local terms energy: -138.607629 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -40.827 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -514.963908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.963908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.662292 (E_RNA) where: Base-Base interactions energy: -403.617 where: short stacking energy: -145.833 Base-Backbone interact. energy: -0.271 local terms energy: -112.774376 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -37.364 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: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -538.289671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.289671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.291208 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -147.280 Base-Backbone interact. energy: 0.986 local terms energy: -145.810174 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -523.341176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.341176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.450797 (E_RNA) where: Base-Base interactions energy: -400.834 where: short stacking energy: -142.219 Base-Backbone interact. energy: -0.437 local terms energy: -123.180022 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -463.775518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.775518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.341801 (E_RNA) where: Base-Base interactions energy: -340.888 where: short stacking energy: -128.518 Base-Backbone interact. energy: -1.599 local terms energy: -124.853970 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 3.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -601.145485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.145485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836303 (E_RNA) where: Base-Base interactions energy: -439.941 where: short stacking energy: -167.391 Base-Backbone interact. energy: -0.000 local terms energy: -161.894610 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -586.813599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.813599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961491 (E_RNA) where: Base-Base interactions energy: -429.917 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.004 local terms energy: -157.040681 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -572.028424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.283669 (E_RNA) where: Base-Base interactions energy: -419.609 where: short stacking energy: -149.385 Base-Backbone interact. energy: -0.696 local terms energy: -151.978907 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -557.005757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.005757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.380103 (E_RNA) where: Base-Base interactions energy: -415.793 where: short stacking energy: -150.293 Base-Backbone interact. energy: -0.236 local terms energy: -141.350974 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -552.889668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.661193 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -151.605 Base-Backbone interact. energy: -1.060 local terms energy: -142.972781 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -551.692514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.692514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.392933 (E_RNA) where: Base-Base interactions energy: -412.803 where: short stacking energy: -147.605 Base-Backbone interact. energy: 1.835 local terms energy: -141.424956 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -42.165 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -519.655974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.655974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.259586 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -139.140 Base-Backbone interact. energy: 0.137 local terms energy: -142.559910 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -41.041 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -530.053132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.053132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.324465 (E_RNA) where: Base-Base interactions energy: -398.930 where: short stacking energy: -146.341 Base-Backbone interact. energy: 0.647 local terms energy: -132.042232 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -41.479 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -522.013317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.013317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.405279 (E_RNA) where: Base-Base interactions energy: -383.828 where: short stacking energy: -142.001 Base-Backbone interact. energy: -0.846 local terms energy: -138.736771 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -37.538 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -459.579737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.579737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.722533 (E_RNA) where: Base-Base interactions energy: -339.200 where: short stacking energy: -129.483 Base-Backbone interact. energy: -0.833 local terms energy: -127.689372 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -34.351 Dist. restrs. and SS energy: 8.143 (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: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -598.457008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.457008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.939516 (E_RNA) where: Base-Base interactions energy: -441.116 where: short stacking energy: -167.682 Base-Backbone interact. energy: -0.239 local terms energy: -160.990528 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.406 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -601.518339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.518339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.694217 (E_RNA) where: Base-Base interactions energy: -442.784 where: short stacking energy: -169.884 Base-Backbone interact. energy: -0.003 local terms energy: -158.907268 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -577.749416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.749416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.402145 (E_RNA) where: Base-Base interactions energy: -430.394 where: short stacking energy: -162.157 Base-Backbone interact. energy: -0.747 local terms energy: -147.261191 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -42.909 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -559.053190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.053190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.440869 (E_RNA) where: Base-Base interactions energy: -417.476 where: short stacking energy: -155.780 Base-Backbone interact. energy: 3.102 local terms energy: -145.067151 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -39.371 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -565.661021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.661021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723122 (E_RNA) where: Base-Base interactions energy: -435.427 where: short stacking energy: -158.885 Base-Backbone interact. energy: -0.072 local terms energy: -131.224073 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -542.203044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.203044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.646788 (E_RNA) where: Base-Base interactions energy: -407.431 where: short stacking energy: -150.129 Base-Backbone interact. energy: -0.832 local terms energy: -135.383573 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -525.494767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.494767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.946841 (E_RNA) where: Base-Base interactions energy: -388.509 where: short stacking energy: -140.686 Base-Backbone interact. energy: -0.838 local terms energy: -139.599393 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -37.532 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: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -512.190554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.190554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.229922 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -139.750 Base-Backbone interact. energy: -1.830 local terms energy: -132.831008 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -499.116306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.116306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.720034 (E_RNA) where: Base-Base interactions energy: -370.097 where: short stacking energy: -142.928 Base-Backbone interact. energy: -2.235 local terms energy: -129.670762 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -482.335824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.335824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.645253 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -133.741 Base-Backbone interact. energy: 0.813 local terms energy: -115.954158 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -34.560 Dist. restrs. and SS energy: 2.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -603.041145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.041145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.299636 (E_RNA) where: Base-Base interactions energy: -439.595 where: short stacking energy: -167.002 Base-Backbone interact. energy: -0.002 local terms energy: -165.484814 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -601.202436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.202436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.404091 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.002 local terms energy: -160.161527 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -575.668660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.668660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383854 (E_RNA) where: Base-Base interactions energy: -436.503 where: short stacking energy: -161.178 Base-Backbone interact. energy: -1.183 local terms energy: -138.698566 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -561.971390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.971390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.252000 (E_RNA) where: Base-Base interactions energy: -409.759 where: short stacking energy: -151.144 Base-Backbone interact. energy: 2.798 local terms energy: -155.290704 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -45.010 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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -554.902333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.902333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.943420 (E_RNA) where: Base-Base interactions energy: -417.886 where: short stacking energy: -154.673 Base-Backbone interact. energy: 1.800 local terms energy: -139.858070 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -43.585 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: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -543.523423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.523423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.109020 (E_RNA) where: Base-Base interactions energy: -405.861 where: short stacking energy: -155.615 Base-Backbone interact. energy: 0.774 local terms energy: -139.021761 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -39.982 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: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -534.870445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.870445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.277846 (E_RNA) where: Base-Base interactions energy: -394.341 where: short stacking energy: -141.397 Base-Backbone interact. energy: -1.234 local terms energy: -141.703171 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -524.362993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.362993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972414 (E_RNA) where: Base-Base interactions energy: -388.719 where: short stacking energy: -144.971 Base-Backbone interact. energy: -0.575 local terms energy: -136.678351 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -517.516396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.516396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.355476 (E_RNA) where: Base-Base interactions energy: -386.883 where: short stacking energy: -143.198 Base-Backbone interact. energy: 1.797 local terms energy: -134.269941 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -39.713 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: 10, replica: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -467.759013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.759013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.943424 (E_RNA) where: Base-Base interactions energy: -345.809 where: short stacking energy: -125.848 Base-Backbone interact. energy: 0.459 local terms energy: -127.592735 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -607.277894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.277894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.441223 (E_RNA) where: Base-Base interactions energy: -432.491 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.000 local terms energy: -175.078068 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -586.554493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.554493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.949578 (E_RNA) where: Base-Base interactions energy: -431.236 where: short stacking energy: -162.341 Base-Backbone interact. energy: -0.042 local terms energy: -157.019605 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -565.401603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.401603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.798690 (E_RNA) where: Base-Base interactions energy: -420.704 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.221 local terms energy: -144.874129 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -568.859358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.859358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.006788 (E_RNA) where: Base-Base interactions energy: -420.471 where: short stacking energy: -154.340 Base-Backbone interact. energy: -0.231 local terms energy: -148.304632 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -42.316 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: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -549.012794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.012794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350761 (E_RNA) where: Base-Base interactions energy: -408.528 where: short stacking energy: -147.363 Base-Backbone interact. energy: -1.792 local terms energy: -140.030204 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -40.234 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: 6, replica: 5 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -534.136569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.136569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.313828 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -146.659 Base-Backbone interact. energy: -0.108 local terms energy: -143.464285 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -538.602507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.602507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.577105 (E_RNA) where: Base-Base interactions energy: -399.351 where: short stacking energy: -147.841 Base-Backbone interact. energy: -0.853 local terms energy: -139.372981 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -40.201 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: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -524.715898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.715898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.390849 (E_RNA) where: Base-Base interactions energy: -390.608 where: short stacking energy: -137.687 Base-Backbone interact. energy: -0.274 local terms energy: -135.508772 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -475.288089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.288089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.121961 (E_RNA) where: Base-Base interactions energy: -368.812 where: short stacking energy: -132.118 Base-Backbone interact. energy: 0.222 local terms energy: -109.532527 where: bonds (distance) C4'-P energy: -7.641 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -32.727 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: 10, replica: 8 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -487.475948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.475948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.269028 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -134.077 Base-Backbone interact. energy: -0.777 local terms energy: -112.922391 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -39.006 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)